13-(pyridin-2-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61091
• Molecular Formular: C14H12N6
• Molecular Mass: 264.28528
• Monoisotopic Mass: 264.11234441
• SMILES: n12c(NC(=NC1c1ncccc1)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(n2c(N1)nc1c2cccc1)c1ccccn1
• InChI: InChI=1S/C14H12N6/c15-13-18-12(10-6-3-4-8-16-10)20-11-7-2-1-5-9(11)17-14(20)19-13/h1-8,12H,(H3,15,17,18,19)
• InChIKey: XDRRPGXVSUVWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(pyridin-2-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(pyridin-2-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-Pyridin-2-yl-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD06611540
• PubChem SID: 162026832
• PubChem CID: 5299758

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52936476
• LogD (pH = 7.4): 1.9534867
• Log P: 2.1832092
• Molar Refractivity: 74.8247 cm^3
• Polarizability: 29.28336 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false