CAS 98276-75-6|4-Methyl-2-(methylthio)pyrimidine-5-carboxylic acid|5-Carboxy-4-methyl-2-(methylsulphanyl)pyrimidine|4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid|5-Carboxy-4-methyl-2-(meth...

General Information

Structure

Molecular Formula

C₇H₈N₂O₂S

Molecular Mass

184.21562

Exact Mass

184.03064851

Charge

InChI

InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)3-8-7(9-4)12-2/h3H,1-2H3,(H,10,11)

InChIKey

AOPKZVQATOWLNA-UHFFFAOYSA-N

Canonic Smiles

CSc1ncc(c(n1)C)C(=O)O

Isomeric Smiles

c1(c(nc(nc1)SC)C)C(=O)O

Calculated Properties

JChem

Acid pKa

3.662945

H Acceptors

H Donor

LogD (pH = 5.5)

-0.6980925

LogD (pH = 7.4)

-2.177896

Log P

1.1456918

Molar Refractivity

47.2749

Polarizability

17.614292

Polar Surface Area

63.08

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Methyl-2-(methylthio)pyrimidine-5-carboxylic acid5-Carboxy-4-methyl-2-(methylsulphanyl)pyrimidine5-Carboxy-4-methyl-2-(methylthio)pyrimidine4-Methyl-2-(methylsulphanyl)pyrimidine-5-carboxylic acid4-Methyl-2-(methylsulfanyl)-5-pyrimidinecarboxylic acid

IUPAC name

4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

IUPAC Traditional name

4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

98276-75-6

MDL Number

MFCD02187391

PubChem CID

3613356