4-methyl-6-(methylsulfanyl)-2-(thiophen-2-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 254008
• Molecular Formular: C11H10N2O2S2
• Molecular Mass: 266.3393
• Monoisotopic Mass: 266.01836957
• SMILES: n1c(c(c(nc1c1sccc1)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)c1cccs1
• InChI: InChI=1S/C11H10N2O2S2/c1-6-8(11(14)15)10(16-2)13-9(12-6)7-4-3-5-17-7/h3-5H,1-2H3,(H,14,15)
• InChIKey: FDCAWGPFJRTRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(methylsulfanyl)-2-(thiophen-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-6-(methylsulfanyl)-2-(thiophen-2-yl)pyrimidine-5-carboxylic acid
• Synonyms: 4-methyl-6-(methylthio)-2-thien-2-ylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09046678
• PubChem SID: 164309918
• PubChem CID: 16774301

CALCULATED PROPERTIES

• Acid pKa: 3.5845716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1794143
• LogD (pH = 7.4): -0.2947208
• Log P: 3.0944848
• Molar Refractivity: 79.9434 cm^3
• Polarizability: 26.523323 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%