N4,N4-Dimethylpyrimidine-4,6-diamine

Introduction

CAS No. :	36314-80-4	MDL No. :	MFCD18819667
Formula :	C6H10N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAEUTEMXFHEUJC-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	13158536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.64
TPSA :	55.04 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	7.42 mg/ml ; 0.0537 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	12.9 mg/ml ; 0.0936 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	5.83 mg/ml ; 0.0422 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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