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

Introduction

CAS No. :	6972-27-6	MDL No. :	MFCD00038066
Formula :	C6H7ClN2O2	Boiling Point :	-
Linear Structure Formula :	C4N2H(O)2Cl(CH3)2	InChI Key :	VATQPUHLFQHDBD-UHFFFAOYSA-N
M.W :	174.59	Pubchem ID :	81442
Synonyms :	1,3-Dimethyl-6-chlorouracil	Chemical Name :	6-Chloro-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 :	0.0
Molar Refractivity :	42.5
TPSA :	44.0 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	0.63
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) :	-1.47
Solubility :	5.9 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	33.7 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	10.9 mg/ml ; 0.0627 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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