2,4-dimethyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 253268
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(c(c(nc(n1)C)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(C)nc(c1C(=O)O)C
• InChI: InChI=1S/C8H10N2O2S/c1-4-6(8(11)12)7(13-3)10-5(2)9-4/h1-3H3,(H,11,12)
• InChIKey: SGMMJXDBNPPTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040412
• PubChem SID: 164309178
• PubChem CID: 16227726

CALCULATED PROPERTIES

• Acid pKa: 3.7861118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2843486
• LogD (pH = 7.4): -1.7691383
• Log P: 1.2843897
• Molar Refractivity: 52.2668 cm^3
• Polarizability: 19.357124 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.101

Product Information

• Purity: 95%