ethyl 2-(furan-2-yl)-4-hydroxy-6-methylpyrimidine-5-carboxylate

• ChemBase ID: 255851
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1c(c(c(nc1c1occc1)C)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1c(C)nc(nc1O)c1ccco1
• InChI: InChI=1S/C12H12N2O4/c1-3-17-12(16)9-7(2)13-10(14-11(9)15)8-5-4-6-18-8/h4-6H,3H2,1-2H3,(H,13,14,15)
• InChIKey: NSYFRVLJBBNYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09403622
• PubChem SID: 164311761
• PubChem CID: 17485409

CALCULATED PROPERTIES

• Acid pKa: 12.291402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0565639
• LogD (pH = 7.4): 3.0565586
• Log P: 3.056564
• Molar Refractivity: 74.1841 cm^3
• Polarizability: 24.393515 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%