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

• ChemBase ID: 61093
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n12c(NC(=NC1c1cc(c(cc1)OC)OC)N)nc1c2cccc1
• Canonical SMILES: COc1cc(ccc1OC)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C17H17N5O2/c1-23-13-8-7-10(9-14(13)24-2)15-20-16(18)21-17-19-11-5-3-4-6-12(11)22(15)17/h3-9,15H,1-2H3,(H3,18,19,20,21)
• InChIKey: IJYBPRVKTGYSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05839586
• PubChem SID: 162026834
• PubChem CID: 5296540

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2156032
• LogD (pH = 7.4): 2.666948
• Log P: 2.928583
• Molar Refractivity: 90.2617 cm^3
• Polarizability: 35.212234 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false