13-(cyclohex-3-en-1-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61099
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n12c(NC(=NC1C1CC=CCC1)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(C2CCC=CC2)n2c(N1)nc1c2cccc1
• InChI: InChI=1S/C15H17N5/c16-14-18-13(10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)17-15(20)19-14/h1-2,4-5,8-10,13H,3,6-7H2,(H3,16,17,18,19)
• InChIKey: BBDJTVWJDLONIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103612
• PubChem SID: 162026840
• PubChem CID: 56760882

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0295141
• LogD (pH = 7.4): 2.4982965
• Log P: 3.157463
• Molar Refractivity: 79.6395 cm^3
• Polarizability: 30.683008 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false