4-Amino-2-methylpyrimidine-5-carbonitrile

Introduction

CAS No. :	698-29-3	MDL No. :	MFCD00084875
Formula :	C6H6N4	Boiling Point :	-
Linear Structure Formula :	(H2N)C4HN2(CH3)CN	InChI Key :	YBPNIILOUYAGIF-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	69682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.12
TPSA :	75.59 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	4.76 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	2.75 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.47 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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