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

• ChemBase ID: 253245
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)C1CC1
• InChI: InChI=1S/C10H12N2O2S/c1-5-7(10(13)14)9(15-2)12-8(11-5)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: ORRAMJLEFDQGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-cyclopropyl-4-methyl-6-(methylthio)pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09040402
• PubChem SID: 164309155
• PubChem CID: 16227714

CALCULATED PROPERTIES

• Acid pKa: 3.6774864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42721453
• LogD (pH = 7.4): -1.0560495
• Log P: 2.1261823
• Molar Refractivity: 59.666 cm^3
• Polarizability: 22.301592 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%