CAS 185040-32-8|4-(Methylamino)-2-(methylthio)-pyrimidine-5-carbaldehyde|4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde|4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde|4-(Me...

General Information

Structure

Molecular Formula

C₇H₉N₃OS

Molecular Mass

183.23086

Exact Mass

183.04663292

Charge

InChI

InChI=1S/C7H9N3OS/c1-8-6-5(4-11)3-9-7(10-6)12-2/h3-4H,1-2H3,(H,8,9,10)

InChIKey

WGUCZWYLSKPURM-UHFFFAOYSA-N

Canonic Smiles

CNc1nc(SC)ncc1C=O

Isomeric Smiles

c1(nc(c(cn1)C=O)NC)SC

Calculated Properties

JChem

Acid pKa

18.588486

H Acceptors

H Donor

LogD (pH = 5.5)

1.7280763

LogD (pH = 7.4)

1.7856865

Log P

1.7864766

Molar Refractivity

52.5185

Polarizability

18.359266

Polar Surface Area

54.88

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-(Methylamino)-2-(methylthio)-pyrimidine-5-carbaldehyde4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxaldehyde4-Methylamino-2-methanethiopyrimidine-5-carboxaldehyde4-(Methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxaldehyde4-(Methylamino)-2-(methylthio)pyrimidine-5-carboxaldehyde4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde4-METHYLAMINO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE

IUPAC name

4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

IUPAC Traditional name

4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

Names and Identifiers

Registration numbers

PubChem SID

162036694

CAS Number

185040-32-8

MDL Number

MFCD04115117