2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl pyridine-3-carboxylate

• ChemBase ID: 223002
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H15N3O3/c1-12-19-15-7-3-2-6-14(15)16(21)20(12)9-10-23-17(22)13-5-4-8-18-11-13/h2-8,11H,9-10H2,1H3
• InChIKey: MTZBXYYMEHRFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl pyridine-3-carboxylate
• IUPAC Traditional name: 2-(2-methyl-4-oxoquinazolin-3-yl)ethyl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164278912
• PubChem CID: 39830

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5797573
• LogD (pH = 7.4): 1.5845803
• Log P: 1.5846419
• Molar Refractivity: 86.244 cm^3
• Polarizability: 31.800236 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds