4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine

Introduction

CAS No. :	75438-57-2	MDL No. :
Formula :	C9H12ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPNJAUFVNXKLIM-UHFFFAOYSA-N
M.W :	241.68	Pubchem ID :	4810
Synonyms :	BDF5895;LY326869	Chemical Name :	4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.03
TPSA :	71.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	4.1 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	5.64 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0423 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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:

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