ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 61074
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c(nc(nc1)NCc1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)NCc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c1-3-20-14(19)13-10-17-15(18-11(13)2)16-9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,16,17,18)
• InChIKey: TZBQVZUKPBMPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
• Synonyms: Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD06610515
• PubChem SID: 162026815
• PubChem CID: 667203

CALCULATED PROPERTIES

• Acid pKa: 13.892579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4168537
• LogD (pH = 7.4): 2.4174204
• Log P: 2.4174278
• Molar Refractivity: 78.8401 cm^3
• Polarizability: 29.143059 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false