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

• ChemBase ID: 249898
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: C1(=C(NC(=O)NC1c1occc1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccco1
• InChI: InChI=1S/C12H13ClN2O4/c1-2-18-11(16)9-7(6-13)14-12(17)15-10(9)8-4-3-5-19-8/h3-5,10H,2,6H2,1H3,(H2,14,15,17)
• InChIKey: XHNONBRRPYWXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030347
• PubChem SID: 164305808
• PubChem CID: 4962783

CALCULATED PROPERTIES

• Acid pKa: 10.967498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6082296
• LogD (pH = 7.4): 0.60812676
• Log P: 0.6082309
• Molar Refractivity: 68.4195 cm^3
• Polarizability: 26.056234 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.014

Product Information

• Purity: 95%