3H,4H,8H,9H-pyrimido[4,5-g]quinazoline-4,9-dione

• ChemBase ID: 188760
• Molecular Formular: C10H6N4O2
• Molecular Mass: 214.18024
• Monoisotopic Mass: 214.04907545
• SMILES: c12c(cc3c(c2)nc[nH]c3=O)nc[nH]c1=O
• Canonical SMILES: O=c1[nH]cnc2c1cc1nc[nH]c(=O)c1c2
• InChI: InChI=1S/C10H6N4O2/c15-9-5-1-7-6(10(16)14-3-11-7)2-8(5)12-4-13-9/h1-4H,(H,11,14,16)(H,12,13,15)
• InChIKey: KVUPNQMHDGVNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,8H,9H-pyrimido[4,5-g]quinazoline-4,9-dione
• IUPAC Traditional name: 3H,8H-pyrimido[4,5-g]quinazoline-4,9-dione

Database IDs

• PubChem SID: 164244670
• PubChem CID: 723637

CALCULATED PROPERTIES

• Acid pKa: 9.782691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52409804
• LogD (pH = 7.4): -0.52534425
• Log P: -0.5237622
• Molar Refractivity: 59.7408 cm^3
• Polarizability: 19.73474 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds