methyl 2-tert-butyl-4-methyl-6-sulfanylpyrimidine-5-carboxylate

• ChemBase ID: 253958
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: n1c(c(c(nc1C(C)(C)C)C)C(=O)OC)S
• Canonical SMILES: COC(=O)c1c(C)nc(nc1S)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2S/c1-6-7(9(14)15-5)8(16)13-10(12-6)11(2,3)4/h1-5H3,(H,12,13,16)
• InChIKey: NJBYIRTZFFOMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-tert-butyl-4-methyl-6-sulfanylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-tert-butyl-4-methyl-6-sulfanylpyrimidine-5-carboxylate
• Synonyms: methyl 2-tert-butyl-4-mercapto-6-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09702187
• PubChem SID: 164309868
• PubChem CID: 17485407

CALCULATED PROPERTIES

• Acid pKa: 7.400484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2854037
• LogD (pH = 7.4): 3.0050497
• Log P: 3.2906513
• Molar Refractivity: 65.9892 cm^3
• Polarizability: 25.095066 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%