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

• ChemBase ID: 83719
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: n12c(nc3c(cccc3)c1=O)n(c(=O)c(n2)C)N
• Canonical SMILES: Cc1nn2c(=O)c3ccccc3nc2n(c1=O)N
• InChI: InChI=1S/C11H9N5O2/c1-6-9(17)15(12)11-13-8-5-3-2-4-7(8)10(18)16(11)14-6/h2-5H,12H2,1H3
• InChIKey: XSKRQLWWPAIQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178867
• PubChem SID: 162070836
• PubChem CID: 2780804

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64251935
• LogD (pH = 7.4): 0.6425803
• Log P: 0.64258105
• Molar Refractivity: 65.9197 cm^3
• Polarizability: 23.213251 Å^3
• Polar Surface Area: 91.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true