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

• ChemBase ID: 12621
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1ccc2c(c1)c(=O)n1c(n2)NCCC1
• Canonical SMILES: O=c1c2ccccc2nc2n1CCCN2
• InChI: InChI=1S/C11H11N3O/c15-10-8-4-1-2-5-9(8)13-11-12-6-3-7-14(10)11/h1-2,4-5H,3,6-7H2,(H,12,13)
• InChIKey: YBDKSPSOTVXJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,6H-pyrimido[2,1-b]quinazolin-6-one
• IUPAC Traditional name: 1H,2H,3H,4H-pyrimido[2,1-b]quinazolin-6-one
• Synonyms: 1,2,3,4-Tetrahydro-1,4a,9-triaza-anthracen-10-one

Database IDs

• CAS Number: 19801-37-7
• MDL Number: MFCD01759147
• PubChem SID: 160975928
• PubChem CID: 5343475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37665218
• LogD (pH = 7.4): 0.8740959
• Log P: 0.8867819
• Molar Refractivity: 58.7564 cm^3
• Polarizability: 20.918629 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds