4-Amino-2-(tert-butyl)pyrimidine

Introduction

CAS No. :	114362-20-8	MDL No. :	MFCD01646228
Formula :	C8H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RRFVDJXZQAAJFH-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	13925298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.71
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.21 mg/ml ; 0.00798 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.835 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.494 mg/ml ; 0.00327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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