methyl 4-methyl-2-(propan-2-yl)-6-sulfanylpyrimidine-5-carboxylate

• ChemBase ID: 254294
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: n1c(c(c(nc1C(C)C)C)C(=O)OC)S
• Canonical SMILES: COC(=O)c1c(C)nc(nc1S)C(C)C
• InChI: InChI=1S/C10H14N2O2S/c1-5(2)8-11-6(3)7(9(15)12-8)10(13)14-4/h5H,1-4H3,(H,11,12,15)
• InChIKey: PRJNQMIVQLFREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-(propan-2-yl)-6-sulfanylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-isopropyl-4-methyl-6-sulfanylpyrimidine-5-carboxylate
• Synonyms: methyl 2-isopropyl-4-mercapto-6-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09802130
• PubChem SID: 164310204
• PubChem CID: 24229871

CALCULATED PROPERTIES

• Acid pKa: 7.318716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.694407
• LogD (pH = 7.4): 2.3754334
• Log P: 2.700737
• Molar Refractivity: 61.4882 cm^3
• Polarizability: 23.260532 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%