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

• ChemBase ID: 234254
• Molecular Formular: C15H17ClN2O4
• Molecular Mass: 324.75948
• Monoisotopic Mass: 324.08768471
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)OC)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(cc1)OC
• InChI: InChI=1S/C15H17ClN2O4/c1-3-22-14(19)12-11(8-16)17-15(20)18-13(12)9-4-6-10(21-2)7-5-9/h4-7,13H,3,8H2,1-2H3,(H2,17,18,20)
• InChIKey: KRXMBPNXXZLNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00749776
• PubChem SID: 164290164
• PubChem CID: 3349587

CALCULATED PROPERTIES

• Acid pKa: 12.092262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3903129
• LogD (pH = 7.4): 1.3903052
• Log P: 1.390313
• Molar Refractivity: 82.4918 cm^3
• Polarizability: 31.62043 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%