5-(4-Chlorophenyl)-6-ethylpyrimidine-2,4-diamine

Introduction

CAS No. :	58-14-0	MDL No. :	MFCD00057350
Formula :	C12H13ClN4	Boiling Point :	-
Linear Structure Formula :	CH3CH2(ClC6H4)C4N2(NH2)2	InChI Key :	WKSAUQYGYAYLPV-UHFFFAOYSA-N
M.W :	248.71	Pubchem ID :	4993
Synonyms :	Pirimecidan;Pirimetamin;NSC 3061;Khloridin;Daraprim®;Darapram;RP 4753	Chemical Name :	5-(4-Chlorophenyl)-6-ethylpyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.06
TPSA :	77.82 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0848 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0262 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00339 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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