[ CAS No. 4401-71-2 ] {[proInfo.proName]}

Name: 4401-71-2|1,3,5-Trimethylpyrimidine-2,4(1H,3H)-dione|97%
Brand: Ambeed
SKU: A285040
Rating: 91 (26 reviews)

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3d Animation Molecule Structure of 4401-71-2

Structure of 4401-71-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4401-71-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4401-71-2 ]

SDS Specification

Alternatived Products of [ 4401-71-2 ]

Product Details of [ 4401-71-2 ]

CAS No. :	4401-71-2	MDL No. :	MFCD00154763
Formula :	C₇H₁₀N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHWQEVXICGSHEW-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	78112
Synonyms :

Calculated chemistry of [ 4401-71-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.45
TPSA :	44.0 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	-0.61
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	13.6 mg/ml ; 0.0882 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	89.4 mg/ml ; 0.58 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	16.8 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 4401-71-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 4401-71-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 4401-71-2 ]
Downstream synthetic route of [ 4401-71-2 ]

[ 4401-71-2 ] Synthesis Path-Upstream 1~6

1
[ 4401-71-2 ]
[ 107097-10-9 ]
[ 4869-46-9 ]
[ 14181-46-5 ]

Reference： [1] Chemistry Letters, 1986, p. 1319 - 1322
[2] Chemistry Letters, 1986, p. 1319 - 1322
[3] Bulletin of the Chemical Society of Japan, 1994, vol. 67, # 8, p. 2257 - 2264

2
[ 4401-71-2 ]
[ 5176-82-9 ]
[ 23450-35-3 ]
[ 38645-23-7 ]
[ 4869-46-9 ]

Reference： [1] Journal of Organic Chemistry, 1988, vol. 53, # 15, p. 3421 - 3424
[2] Journal of Organic Chemistry, 1988, vol. 53, # 15, p. 3421 - 3424
[3] Heterocycles, 1998, vol. 48, # 7, p. 1455 - 1459
[4] Heterocycles, 1998, vol. 48, # 7, p. 1455 - 1459

3
[ 4401-71-2 ]
[ 66224-66-6 ]
[ 10320-84-0 ]
[ 107097-10-9 ]
[ 4869-46-9 ]
[ 14181-46-5 ]

Reference： [1] Chemistry Letters, 1990, # 7, p. 1105 - 1106

4
[ 4401-71-2 ]
[ 66224-66-6 ]
[ 10320-84-0 ]
[ 130536-97-9 ]
[ 130536-96-8 ]
[ 107097-10-9 ]
[ 4869-46-9 ]
[ 14181-46-5 ]

Reference： [1] Chemistry Letters, 1990, # 7, p. 1105 - 1106

5
[ 4401-71-2 ]
[ 4869-45-8 ]
[ 4869-46-9 ]
[ 14181-46-5 ]

Reference： [1] Journal of the Indian Chemical Society, 1997, vol. 74, # 1, p. 42 - 42

6
[ 4401-71-2 ]
[ 23450-35-3 ]
[ 4869-45-8 ]
[ 38645-23-7 ]
[ 4869-46-9 ]
[ 14181-46-5 ]

Reference： [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1996, vol. 35, # 12, p. 1267 - 1270

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