2-Amino-4-(trifluoromethyl)pyrimidine-5-carbaldehyde

Introduction

CAS No. :	863774-22-5	MDL No. :	MFCD13193531
Formula :	C6H4F3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEYUFRGXJMIMFX-UHFFFAOYSA-N
M.W :	191.11	Pubchem ID :	59825949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.83
TPSA :	68.87 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.38
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) :	-1.39
Solubility :	7.86 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	10.8 mg/ml ; 0.0567 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.41 mg/ml ; 0.0074 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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