ethyl 1,6-dimethyl-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 44099
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: C1(=C(N(C(=O)NC1c1ccc(cc1)C(C)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-6-23-17(21)15-12(4)20(5)18(22)19-16(15)14-9-7-13(8-10-14)11(2)3/h7-11,16H,6H2,1-5H3,(H,19,22)
• InChIKey: DPSPJMMXKGXNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,6-dimethyl-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-isopropylphenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
• Synonyms: Ethyl 4-(4-isopropylphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD10179102
• PubChem SID: 162048862
• PubChem CID: 24429884

CALCULATED PROPERTIES

• Acid pKa: 13.608855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7089875
• LogD (pH = 7.4): 2.7089872
• Log P: 2.7089875
• Molar Refractivity: 90.5214 cm^3
• Polarizability: 34.48463 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%