6-Chloro-N,N,2-trimethylpyrimidin-4-amine

Introduction

CAS No. :	58514-89-9	MDL No. :	MFCD07782030
Formula :	C7H10ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEFOLQWSRBDONE-UHFFFAOYSA-N
M.W :	171.63	Pubchem ID :	40787015
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.21
TPSA :	29.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.525 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.95 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.298 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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