11-methyl-2H,3H,4H,6H,11H-pyrimido[2,1-b]quinazolin-6-one

• ChemBase ID: 219818
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n12c(=NCCC2)n(c2c(c1=O)cccc2)C
• Canonical SMILES: Cn1c2=NCCCn2c(=O)c2c1cccc2
• InChI: InChI=1S/C12H13N3O/c1-14-10-6-3-2-5-9(10)11(16)15-8-4-7-13-12(14)15/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: VBBCCQGBMMNMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-2H,3H,4H,6H,11H-pyrimido[2,1-b]quinazolin-6-one
• IUPAC Traditional name: 11-methyl-2H,3H,4H-pyrimido[2,1-b]quinazolin-6-one

Database IDs

• PubChem SID: 164275728
• PubChem CID: 17571704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0596015
• LogD (pH = 7.4): 1.2630006
• Log P: 1.2663288
• Molar Refractivity: 62.7578 cm^3
• Polarizability: 22.77496 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds