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

• ChemBase ID: 43770
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C1(=C(N(C(=O)NC1c1ccc(cc1)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)C)C
• InChI: InChI=1S/C16H20N2O3/c1-5-21-15(19)13-11(3)18(4)16(20)17-14(13)12-8-6-10(2)7-9-12/h6-9,14H,5H2,1-4H3,(H,17,20)
• InChIKey: QDWNEHTUSUJPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025936
• PubChem SID: 162048533
• PubChem CID: 45258592

CALCULATED PROPERTIES

• Acid pKa: 13.531758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9773998
• LogD (pH = 7.4): 1.9773995
• Log P: 1.9773998
• Molar Refractivity: 81.3718 cm^3
• Polarizability: 30.808207 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%