ethyl 2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylate

• ChemBase ID: 71416
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(nc(C(=O)OCC)ccn1)Nc1ccc(C#N)cc1
• Canonical SMILES: CCOC(=O)c1ccnc(n1)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C14H12N4O2/c1-2-20-13(19)12-7-8-16-14(18-12)17-11-5-3-10(9-15)4-6-11/h3-8H,2H2,1H3,(H,16,17,18)
• InChIKey: DVBYTYGANLEDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylate
• Synonyms: ethyl 2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylate; Ethyl 2-[(4-cyanophenyl)amino]-pyrimidine-4-carboxylate

Database IDs

• MDL Number: MFCD22383954
• PubChem SID: 162037006
• PubChem CID: 71299229

CALCULATED PROPERTIES

• Acid pKa: 12.214521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.57067
• LogD (pH = 7.4): 2.570672
• Log P: 2.5706787
• Molar Refractivity: 73.278 cm^3
• Polarizability: 27.389881 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%