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

• ChemBase ID: 219307
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c12n(c(=O)c3c(n1)cccc3)CCCN2Cc1ccccc1
• Canonical SMILES: O=c1n2CCCN(c2nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C18H17N3O/c22-17-15-9-4-5-10-16(15)19-18-20(11-6-12-21(17)18)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
• InChIKey: WQHQUIOXAJNRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275217
• PubChem CID: 16409217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.373033
• LogD (pH = 7.4): 2.860975
• Log P: 2.8732312
• Molar Refractivity: 88.6637 cm^3
• Polarizability: 32.343483 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds