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

• ChemBase ID: 86512
• Molecular Formular: C15H17ClN2O3
• Molecular Mass: 308.76008
• Monoisotopic Mass: 308.09277009
• SMILES: N1C(=C(C(c2ccc(cc2)C)NC1=O)C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(cc1)C
• InChI: InChI=1S/C15H17ClN2O3/c1-3-21-14(19)12-11(8-16)17-15(20)18-13(12)10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3,(H2,17,18,20)
• InChIKey: ICNMKNLQZOXNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00103424
• PubChem SID: 162073628
• PubChem CID: 2799155

CALCULATED PROPERTIES

• Acid pKa: 12.233828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0614057
• LogD (pH = 7.4): 2.0614
• Log P: 2.0614057
• Molar Refractivity: 81.0698 cm^3
• Polarizability: 30.829739 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true