ethyl 2-[(4-chlorophenyl)amino]-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 61048
• Molecular Formular: C14H14ClN3O2
• Molecular Mass: 291.73286
• Monoisotopic Mass: 291.07745438
• SMILES: c1(c(nc(nc1)Nc1ccc(Cl)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClN3O2/c1-3-20-13(19)12-8-16-14(17-9(12)2)18-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H,16,17,18)
• InChIKey: MVTUIVLRWDMZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)amino]-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)amino]-4-methylpyrimidine-5-carboxylate
• Synonyms: Ethyl 2-[(4-chlorophenyl)amino]-4-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD19103602
• PubChem SID: 162026789
• PubChem CID: 50878134

CALCULATED PROPERTIES

• Acid pKa: 12.336279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.264108
• LogD (pH = 7.4): 3.2641416
• Log P: 3.264147
• Molar Refractivity: 77.3247 cm^3
• Polarizability: 29.19041 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