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

• ChemBase ID: 86514
• Molecular Formular: C14H15ClN2O4
• Molecular Mass: 310.7329
• Monoisotopic Mass: 310.07203465
• SMILES: N1C(=C(C(c2ccc(cc2)O)NC1=O)C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(cc1)O
• InChI: InChI=1S/C14H15ClN2O4/c1-2-21-13(19)11-10(7-15)16-14(20)17-12(11)8-3-5-9(18)6-4-8/h3-6,12,18H,2,7H2,1H3,(H2,16,17,20)
• InChIKey: ANAJWBRAIGWIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00111950
• PubChem SID: 162073630
• PubChem CID: 2799161

CALCULATED PROPERTIES

• Acid pKa: 9.479244
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2443737
• LogD (pH = 7.4): 1.2408373
• Log P: 1.244419
• Molar Refractivity: 78.0095 cm^3
• Polarizability: 29.725973 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true