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

• ChemBase ID: 238353
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: n1c(c(c(nc1C(C)(C)C)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2S/c1-6-7(9(14)15)8(16-5)13-10(12-6)11(2,3)4/h1-5H3,(H,14,15)
• InChIKey: YHHWYPQKCGFSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10496704
• PubChem SID: 164294263
• PubChem CID: 17492645

CALCULATED PROPERTIES

• Acid pKa: 3.6630104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4872701
• LogD (pH = 7.4): 0.004105727
• Log P: 3.2041717
• Molar Refractivity: 65.9692 cm^3
• Polarizability: 24.850166 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%