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

• ChemBase ID: 181141
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: n12c(NC(=O)CC2C)nc2c(c1=O)cccc2
• Canonical SMILES: O=C1CC(C)n2c(N1)nc1c(c2=O)cccc1
• InChI: InChI=1S/C12H11N3O2/c1-7-6-10(16)14-12-13-9-5-3-2-4-8(9)11(17)15(7)12/h2-5,7H,6H2,1H3,(H,13,14,16)
• InChIKey: ZWZDNQAULRINEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237051
• PubChem CID: 5921500

CALCULATED PROPERTIES

• Acid pKa: 12.99124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0067244
• LogD (pH = 7.4): 1.0070904
• Log P: 1.0070962
• Molar Refractivity: 63.0883 cm^3
• Polarizability: 22.861116 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