2-Chloro-N,6-dimethylpyrimidin-4-amine

Introduction

CAS No. :	3569-33-3	MDL No. :	MFCD09864578
Formula :	C6H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIRJBFZIBXQRLC-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	19846675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.31
TPSA :	37.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.658 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.797 mg/ml ; 0.00506 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.131 mg/ml ; 0.00083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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