Home Cart Sign in  
Chemical Structure| 1379324-53-4 Chemical Structure| 1379324-53-4
Chemical Structure| 1379324-53-4

5-Bromo-2-(methylsulfonyl)pyrimidin-4-amine

CAS No.: 1379324-53-4

4.5 *For Research Use Only !

Cat. No.: A243030 Purity: 95%

Change View

Size Price

US Stock

Global Stock

In Stock
250mg łÇËʶÊÊ Inquiry Inquiry
1g ł§Ë§¶ÊÊ Inquiry Inquiry
5g łÇÇËď¶ÊÊ Inquiry Inquiry

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 250mg

    łÇËʶÊÊ

  • 1g

    ł§Ë§¶ÊÊ

  • 5g

    łÇÇËď¶ÊÊ

In Stock

- +

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support Online Technical Q&A
Product Citations

Alternative Products

Product Details of [ 1379324-53-4 ]

CAS No. :1379324-53-4
Formula : C5H6BrN3O2S
M.W : 252.09
SMILES Code : NC1=NC(S(=O)(C)=O)=NC=C1Br
MDL No. :MFCD13193626
InChI Key :QMDXZZOONBDILU-UHFFFAOYSA-N
Pubchem ID :71748569

Safety of [ 1379324-53-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 1379324-53-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.2
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 47.23
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

94.32 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.01
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.12
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.31
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.26
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.27
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.49

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.78
Solubility 4.16 mg/ml ; 0.0165 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.66
Solubility 5.56 mg/ml ; 0.0221 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.46
Solubility 0.868 mg/ml ; 0.00344 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.75 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<0.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.01
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1379324-53-4 ]

Bromides

Chemical Structure| 38275-48-8

A119596 [38275-48-8]

5-Bromo-2-(methylsulphonyl)pyrimidine

Similarity: 0.86

Chemical Structure| 30321-94-9

A177064 [30321-94-9]

5-Bromo-2-(methylsulfonyl)pyrimidine-4-carboxylic acid

Similarity: 0.68

Chemical Structure| 14001-67-3

A346162 [14001-67-3]

5-Bromo-2-methylthiopyrimidine

Similarity: 0.66

Chemical Structure| 52767-92-7

A134586 [52767-92-7]

2-((5-Bromopyrimidin-2-yl)thio)acetic acid

Similarity: 0.63

Chemical Structure| 1294446-69-7

A111073 [1294446-69-7]

5-Bromo-4-methyl-2-(methylthio)pyrimidine

Similarity: 0.60

Amines

Chemical Structure| 1353973-60-0

A393872 [1353973-60-0]

6-Chloro-N-methyl-2-(methylsulfonyl)pyrimidin-4-amine

Similarity: 0.72

Chemical Structure| 56621-92-2

A140057 [56621-92-2]

2-(Methylsulfonyl)pyrimidin-5-amine

Similarity: 0.69

Chemical Structure| 1005-39-6

A183548 [1005-39-6]

2-(Methylthio)pyrimidine-4,6-diamine

Similarity: 0.58

Chemical Structure| 1439-10-7

A119642 [1439-10-7]

4-Amino-5-bromopyrimidine

Similarity: 0.57

Chemical Structure| 23994-93-6

A134764 [23994-93-6]

2-(Ethylthio)pyrimidine-4,6-diamine

Similarity: 0.56

Sulfones

Chemical Structure| 38275-48-8

A119596 [38275-48-8]

5-Bromo-2-(methylsulphonyl)pyrimidine

Similarity: 0.86

Chemical Structure| 14161-09-2

A160752 [14161-09-2]

2-(Methylsulfonyl)pyrimidine

Similarity: 0.74

Chemical Structure| 1353973-60-0

A393872 [1353973-60-0]

6-Chloro-N-methyl-2-(methylsulfonyl)pyrimidin-4-amine

Similarity: 0.72

Chemical Structure| 77166-01-9

A322624 [77166-01-9]

4-Methyl-2-(methylsulfonyl)pyrimidine

Similarity: 0.71

Chemical Structure| 56621-92-2

A140057 [56621-92-2]

2-(Methylsulfonyl)pyrimidin-5-amine

Similarity: 0.69

Related Parent Nucleus of
[ 1379324-53-4 ]

Pyrimidines

Chemical Structure| 38275-48-8

A119596 [38275-48-8]

5-Bromo-2-(methylsulphonyl)pyrimidine

Similarity: 0.86

Chemical Structure| 14161-09-2

A160752 [14161-09-2]

2-(Methylsulfonyl)pyrimidine

Similarity: 0.74

Chemical Structure| 1353973-60-0

A393872 [1353973-60-0]

6-Chloro-N-methyl-2-(methylsulfonyl)pyrimidin-4-amine

Similarity: 0.72

Chemical Structure| 77166-01-9

A322624 [77166-01-9]

4-Methyl-2-(methylsulfonyl)pyrimidine

Similarity: 0.71

Chemical Structure| 56621-92-2

A140057 [56621-92-2]

2-(Methylsulfonyl)pyrimidin-5-amine

Similarity: 0.69