ethyl 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate

• ChemBase ID: 37097
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: n1cccc(c1C1=NC(C(=O)N1)(C)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccnc1C1=NC(C(=O)N1)(C)C(C)C
• InChI: InChI=1S/C15H19N3O3/c1-5-21-13(19)10-7-6-8-16-11(10)12-17-14(20)15(4,18-12)9(2)3/h6-9H,5H2,1-4H3,(H,17,18,20)
• InChIKey: VWDGXQDVFNTPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylate
• Synonyms: Ethyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinate

Database IDs

• MDL Number: MFCD00233483
• PubChem SID: 161000404
• PubChem CID: 13246902

CALCULATED PROPERTIES

• Acid pKa: 12.648284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1675744
• LogD (pH = 7.4): 2.1676462
• Log P: 2.1676493
• Molar Refractivity: 77.5448 cm^3
• Polarizability: 29.81497 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false