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

• ChemBase ID: 86513
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: N1C(=C(C(c2ccccc2)NC1=O)C(=O)OCC)CCl
• Canonical SMILES: ClCC1=C(C(=O)OCC)C(NC(=O)N1)c1ccccc1
• InChI: InChI=1S/C14H15ClN2O3/c1-2-20-13(18)11-10(8-15)16-14(19)17-12(11)9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3,(H2,16,17,19)
• InChIKey: BJYPUOCKWBTIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00103423
• PubChem SID: 162073629
• PubChem CID: 2799158

CALCULATED PROPERTIES

• Acid pKa: 12.182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5479841
• LogD (pH = 7.4): 1.5479779
• Log P: 1.5479842
• Molar Refractivity: 76.0286 cm^3
• Polarizability: 29.07314 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.838

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%