[ CAS No. 147118-36-3 ] 4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsufonyl)amino]pyrimidine-5-yl-methanol

Cat. No.: A110963

2D 3D

Structure of 147118-36-3 * Storage: Sealed in dry,Room Temperature

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* Storage: Sealed in dry,Room Temperature

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Quality Control of [ 147118-36-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 147118-36-3 ]

Specification

Alternatived Products of [ 147118-36-3 ]

Product Details of [ 147118-36-3 ]

CAS No. :	147118-36-3	MDL No. :	MFCD08063917
Formula :	C₁₆H₂₀FN₃O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSDYDUNHTAYBHV-UHFFFAOYSA-N
M.W :	353.41	Pubchem ID :	9819937
Synonyms :

Calculated chemistry of [ 147118-36-3 ] Expand+

Safety of [ 147118-36-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 147118-36-3 ]

* 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 [ 147118-36-3 ]
Downstream synthetic route of [ 147118-36-3 ]

[ 147118-36-3 ] Synthesis Path-Upstream 1~1

1
[ 147118-36-3 ]
[ 289042-12-2 ]

Reference： [1] Patent: WO2011/83495, 2011, A2,
[2] Patent: EP2351762, 2011, A1,
[3] Patent: WO2011/132172, 2011, A1,
[4] Patent: US2013/150579, 2013, A1,

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Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.3
TPSA :	91.77 Å²

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.23 cm/s

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.2

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

Log S (ESOL) :	-3.15
Solubility :	0.247 mg/ml ; 0.0007 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.193 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00283 mg/ml ; 0.00000802 mol/l
Class :	Moderately soluble

[ CAS No. 147118-36-3 ] 4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsufonyl)amino]pyrimidine-5-yl-methanol

Quality Control of [ 147118-36-3 ]

Related Doc. of [ 147118-36-3 ]

Product Details of [ 147118-36-3 ]

Calculated chemistry of [ 147118-36-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 147118-36-3 ]

Application In Synthesis of [ 147118-36-3 ]

[ 147118-36-3 ] Synthesis Path-Upstream 1~1

[ 147118-36-3 ] Synthesis Path-Downstream 1~1

Technical Information