4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde

Introduction

CAS No. :	185040-32-8	MDL No. :	MFCD04115117
Formula :	C7H9N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGUCZWYLSKPURM-UHFFFAOYSA-N
M.W :	183.23	Pubchem ID :	10607520
Synonyms :		Chemical Name :	4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.45
TPSA :	80.18 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.76 mg/ml ; 0.00961 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.394 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.531 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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