4-Chloro-6-methoxypyrimidin-2-amine

Introduction

CAS No. :	5734-64-5	MDL No. :	MFCD00233535
Formula :	C5H6ClN3O	Boiling Point :	-
Linear Structure Formula :	H2NCNCCHCN(OCH3)Cl	InChI Key :	VFEYBTFCBZMBAU-UHFFFAOYSA-N
M.W :	159.57	Pubchem ID :	79811
Synonyms :		Chemical Name :	4-Chloro-6-methoxypyrimidin-2-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.94
TPSA :	61.03 Ų

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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.95 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.61 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.51 mg/ml ; 0.00944 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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