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

• ChemBase ID: 219953
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c12n(c(=O)c3c(n2)cccc3)CCCN1C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C19H17N3O3/c1-25-14-9-7-13(8-10-14)17(23)21-11-4-12-22-18(24)15-5-2-3-6-16(15)20-19(21)22/h2-3,5-10H,4,11-12H2,1H3
• InChIKey: YZIOMZQAKZPZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)-1H,2H,3H,4H,6H-pyrimido[2,1-b]quinazolin-6-one
• IUPAC Traditional name: 1-(4-methoxybenzoyl)-2H,3H,4H-pyrimido[2,1-b]quinazolin-6-one

Database IDs

• PubChem SID: 164275863
• PubChem CID: 17571821

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4607
• LogD (pH = 7.4): 2.4607923
• Log P: 2.4607933
• Molar Refractivity: 95.456 cm^3
• Polarizability: 34.733326 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds