4-amino-2-phenyl-3H,4H,10H-[1,2,4]triazino[3,2-b]quinazoline-3,10-dione

• ChemBase ID: 83720
• Molecular Formular: C16H11N5O2
• Molecular Mass: 305.29084
• Monoisotopic Mass: 305.09127462
• SMILES: n12c(nc3c(cccc3)c1=O)n(c(=O)c(n2)c1ccccc1)N
• Canonical SMILES: O=c1c(nn2c(n1N)nc1c(c2=O)cccc1)c1ccccc1
• InChI: InChI=1S/C16H11N5O2/c17-20-15(23)13(10-6-2-1-3-7-10)19-21-14(22)11-8-4-5-9-12(11)18-16(20)21/h1-9H,17H2
• InChIKey: WLIAVOZUORCGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-phenyl-3H,4H,10H-[1,2,4]triazino[3,2-b]quinazoline-3,10-dione
• IUPAC Traditional name: 4-amino-2-phenyl-[1,2,4]triazino[3,2-b]quinazoline-3,10-dione
• Synonyms: 4-amino-2-phenyl-4,10-dihydro-3H-[1,2,4]triazino[3,2-b]quinazoline-3,10-dione

Database IDs

• MDL Number: MFCD00178868
• PubChem SID: 162070837
• PubChem CID: 2780806

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2993028
• LogD (pH = 7.4): 2.2993605
• Log P: 2.2993612
• Molar Refractivity: 86.1857 cm^3
• Polarizability: 30.89129 Å^3
• Polar Surface Area: 91.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true