2-(furan-2-yl)-4-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 255934
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(c(=O)[nH]c(nc1C)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nc([nH]c1=O)c1ccco1
• InChI: InChI=1S/C10H8N2O4/c1-5-7(10(14)15)9(13)12-8(11-5)6-3-2-4-16-6/h2-4H,1H3,(H,14,15)(H,11,12,13)
• InChIKey: RGHGISXYJTWAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
• Synonyms: 2-(furan-2-yl)-4-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09403765
• PubChem SID: 164311844
• PubChem CID: 25646069

CALCULATED PROPERTIES

• Acid pKa: 3.0551505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2174084
• LogD (pH = 7.4): -3.2731373
• Log P: 0.19465293
• Molar Refractivity: 54.3045 cm^3
• Polarizability: 19.864674 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%