2-[(furan-2-ylmethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 123052
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: n12c(=O)c(c(nc1cccc2)NCc1occc1)C=O
• Canonical SMILES: O=Cc1c(NCc2ccco2)nc2n(c1=O)cccc2
• InChI: InChI=1S/C14H11N3O3/c18-9-11-13(15-8-10-4-3-7-20-10)16-12-5-1-2-6-17(12)14(11)19/h1-7,9,15H,8H2
• InChIKey: QHBIXOZTUNKGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-((furan-2-ylmethyl)amino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• PubChem SID: 162217405
• PubChem CID: 1083179

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6827829
• LogD (pH = 7.4): 0.6827938
• Log P: 0.6827939
• Molar Refractivity: 82.7921 cm^3
• Polarizability: 26.614485 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true