6-Amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	6642-31-5	MDL No. :	MFCD00006552
Formula :	C6H9N3O2	Boiling Point :	-
Linear Structure Formula :	C4HN2(O)2(CH3)2(NH2)	InChI Key :	VFGRNTYELNYSKJ-UHFFFAOYSA-N
M.W :	155.15	Pubchem ID :	81152
Synonyms :	6-Amino-1,3-dimethyluracil	Chemical Name :	6-Amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.89
TPSA :	70.02 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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	-1.33
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	46.3 mg/ml ; 0.298 mol/l
Class :	Very soluble
Log S (Ali) :	0.1
Solubility :	195.0 mg/ml ; 1.26 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.22
Solubility :	94.1 mg/ml ; 0.607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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