ethyl 4-methyl-2-[(4-methylphenyl)amino]pyrimidine-5-carboxylate

• ChemBase ID: 61046
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c(nc(nc1)Nc1ccc(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)Nc1ccc(cc1)C
• InChI: InChI=1S/C15H17N3O2/c1-4-20-14(19)13-9-16-15(17-11(13)3)18-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,16,17,18)
• InChIKey: ZSZZZGVPWPPYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-[(4-methylphenyl)amino]pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-[(4-methylphenyl)amino]pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-[(4-methylphenyl)amino]-pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD08131923
• PubChem SID: 162026787
• PubChem CID: 17121377

CALCULATED PROPERTIES

• Acid pKa: 12.9394245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1734843
• LogD (pH = 7.4): 3.173522
• Log P: 3.1735237
• Molar Refractivity: 77.5611 cm^3
• Polarizability: 29.065655 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false