11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 61062
• Molecular Formular: C9H8N6O
• Molecular Mass: 216.19942
• Monoisotopic Mass: 216.07595891
• SMILES: n12c(nc(n2)C)ncc2c1ccn(c2=O)N
• Canonical SMILES: Cc1nn2c(n1)ncc1c2ccn(c1=O)N
• InChI: InChI=1S/C9H8N6O/c1-5-12-9-11-4-6-7(15(9)13-5)2-3-14(10)8(6)16/h2-4H,10H2,1H3
• InChIKey: ZZKQDJNCCBTUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one; 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC Traditional name: 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one; 11-amino-4-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: 7-Amino-2-methylpyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-6(7H)-one; 7-amino-2-methylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one

Database IDs

• MDL Number: MFCD09430987
• PubChem SID: 162026803
• PubChem CID: 16766931

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14163172
• LogD (pH = 7.4): 0.14293006
• Log P: 0.14294663
• Molar Refractivity: 69.9687 cm^3
• Polarizability: 20.412659 Å^3
• Polar Surface Area: 89.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false