2-Hydrazinyl-4-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	197305-97-8	MDL No. :	MFCD00115112
Formula :	C5H5F3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQCAINVUBSAUBJ-UHFFFAOYSA-N
M.W :	178.12	Pubchem ID :	1268079
Synonyms :		Chemical Name :	2-Hydrazinyl-4-(trifluoromethyl)pyrimidine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.24
TPSA :	63.83 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.3 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.4 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.05 mg/ml ; 0.00589 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H301-H311-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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