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

• ChemBase ID: 61098
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: n12c(NC(=NC1c1ccc(N(C)C)cc1)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(n2c(N1)nc1c2cccc1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H18N6/c1-22(2)12-9-7-11(8-10-12)15-20-16(18)21-17-19-13-5-3-4-6-14(13)23(15)17/h3-10,15H,1-2H3,(H3,18,19,20,21)
• InChIKey: VSDUZOLYIPLEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06599841
• PubChem SID: 162026839
• PubChem CID: 5300881

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4853774
• LogD (pH = 7.4): 3.0193822
• Log P: 3.3519692
• Molar Refractivity: 91.7639 cm^3
• Polarizability: 35.015667 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false