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

Introduction

CAS No. :	23631-02-9	MDL No. :	MFCD00234092
Formula :	C6H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJKPZNGEVQSIND-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	20284966
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 :	0.0
Molar Refractivity :	41.25
TPSA :	29.02 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	0.959 mg/ml ; 0.00609 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.27 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.679 mg/ml ; 0.00431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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