ethyl 6-(chloromethyl)-4-(5-methylfuran-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 254700
• Molecular Formular: C13H15ClN2O4
• Molecular Mass: 298.7222
• Monoisotopic Mass: 298.07203465
• SMILES: C1(=C(NC(=O)NC1c1oc(cc1)C)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(o1)C
• InChI: InChI=1S/C13H15ClN2O4/c1-3-19-12(17)10-8(6-14)15-13(18)16-11(10)9-5-4-7(2)20-9/h4-5,11H,3,6H2,1-2H3,(H2,15,16,18)
• InChIKey: IOWILFRTZUTLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(chloromethyl)-4-(5-methylfuran-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(chloromethyl)-6-(5-methylfuran-2-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: ethyl 6-(chloromethyl)-4-(5-methyl-2-furyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09863344
• PubChem SID: 164310610
• PubChem CID: 42945487

CALCULATED PROPERTIES

• Acid pKa: 11.097274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.80779123
• LogD (pH = 7.4): 0.80771494
• Log P: 0.8077922
• Molar Refractivity: 73.5692 cm^3
• Polarizability: 27.80438 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%