ethyl 4-(3-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 44096
• Molecular Formular: C15H17ClN2O3
• Molecular Mass: 308.76008
• Monoisotopic Mass: 308.09277009
• SMILES: C1(=C(N(C(=O)NC1c1cc(Cl)ccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1cccc(c1)Cl)C
• InChI: InChI=1S/C15H17ClN2O3/c1-4-21-14(19)12-9(2)18(3)15(20)17-13(12)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,20)
• InChIKey: RVHIPMOQTHWTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(3-chlorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
• Synonyms: Ethyl 4-(3-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD02972684
• PubChem SID: 162048859
• PubChem CID: 4368940

CALCULATED PROPERTIES

• Acid pKa: 12.603332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.068023
• LogD (pH = 7.4): 2.0680206
• Log P: 2.0680232
• Molar Refractivity: 81.1354 cm^3
• Polarizability: 30.946707 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%