2-Amino-5-bromo-4,6-dimethylpyrimidine

Introduction

CAS No. :	4214-57-7	MDL No. :	MFCD00160498
Formula :	C6H8BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ACJZZTRAZBNBGJ-UHFFFAOYSA-N
M.W :	202.05	Pubchem ID :	2737735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.07
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.828 mg/ml ; 0.0041 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.84 mg/ml ; 0.00912 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.24 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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