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

• ChemBase ID: 123875
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c(nc(nc1)NCCc1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1C)NCCc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c1-11-13(14(19)20-2)10-17-15(18-11)16-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: QRUFKJONXUBVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-2-[(2-phenylethyl)amino]pyrimidine-5-carboxylate
• Synonyms: methyl 4-methyl-2-(phenethylamino)pyrimidine-5-carboxylate

Database IDs

• PubChem SID: 162218228
• PubChem CID: 43839829

CALCULATED PROPERTIES

• Acid pKa: 14.763596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3486433
• LogD (pH = 7.4): 2.349273
• Log P: 2.349281
• Molar Refractivity: 78.8465 cm^3
• Polarizability: 29.06966 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true