3-(4-oxo-3,4-dihydroquinazolin-2-yl)-1H,2H,4H,5H-pyrrolo[1,2-a]quinazoline-2,5-dione

• ChemBase ID: 189503
• Molecular Formular: C19H12N4O3
• Molecular Mass: 344.32358
• Monoisotopic Mass: 344.09094026
• SMILES: c12=C(c3[nH]c(=O)c4c(n3)cccc4)C(=O)Cn1c1c(c(=O)[nH]2)cccc1
• Canonical SMILES: O=C1Cn2c(=C1c1nc3ccccc3c(=O)[nH]1)[nH]c(=O)c1c2cccc1
• InChI: InChI=1S/C19H12N4O3/c24-14-9-23-13-8-4-2-6-11(13)19(26)22-17(23)15(14)16-20-12-7-3-1-5-10(12)18(25)21-16/h1-8H,9H2,(H,22,26)(H,20,21,25)
• InChIKey: LAKBKODWKMQBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-1H,2H,4H,5H-pyrrolo[1,2-a]quinazoline-2,5-dione
• IUPAC Traditional name: 3-(4-oxo-3H-quinazolin-2-yl)-1H,4H-pyrrolo[1,2-a]quinazoline-2,5-dione

Database IDs

• PubChem SID: 164245413
• PubChem CID: 5658342

CALCULATED PROPERTIES

• Acid pKa: 6.1855464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8864409
• LogD (pH = 7.4): 0.7315676
• Log P: 1.9677622
• Molar Refractivity: 106.2992 cm^3
• Polarizability: 34.32151 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds