1H,2H,3H,4H,6H-pyrimido[2,1-b]quinazoline-2,6-dione

• ChemBase ID: 208061
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c12n(c(=O)c3c(n2)cccc3)CCC(=O)N1
• Canonical SMILES: O=C1CCn2c(N1)nc1c(c2=O)cccc1
• InChI: InChI=1S/C11H9N3O2/c15-9-5-6-14-10(16)7-3-1-2-4-8(7)12-11(14)13-9/h1-4H,5-6H2,(H,12,13,15)
• InChIKey: CLQKKFRZRHERPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,6H-pyrimido[2,1-b]quinazoline-2,6-dione
• IUPAC Traditional name: 1H,3H,4H-pyrimido[2,1-b]quinazoline-2,6-dione

Database IDs

• PubChem SID: 164263971
• PubChem CID: 5417062

CALCULATED PROPERTIES

• Acid pKa: 12.9999075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5901781
• LogD (pH = 7.4): 0.5905158
• Log P: 0.5905211
• Molar Refractivity: 58.6695 cm^3
• Polarizability: 21.030722 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds