ethyl 2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidine-5-carboxylate

• ChemBase ID: 254010
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: n1c(c(c(nc1c1occc1)C)C(=O)OCC)S
• Canonical SMILES: CCOC(=O)c1c(C)nc(nc1S)c1ccco1
• InChI: InChI=1S/C12H12N2O3S/c1-3-16-12(15)9-7(2)13-10(14-11(9)18)8-5-4-6-17-8/h4-6H,3H2,1-2H3,(H,13,14,18)
• InChIKey: FMHLPYYRVPSAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidine-5-carboxylate
• Synonyms: ethyl 2-(2-furyl)-4-mercapto-6-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09802055
• PubChem SID: 164309920
• PubChem CID: 17499418

CALCULATED PROPERTIES

• Acid pKa: 7.2236075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7559874
• LogD (pH = 7.4): 2.3883302
• Log P: 2.7638254
• Molar Refractivity: 80.213 cm^3
• Polarizability: 26.815031 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.6

Product Information

• Purity: 95%