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

• ChemBase ID: 61193
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1ccc2c(c1)n1c(n2)NC(=NC1c1c(cccc1)OCC)N
• Canonical SMILES: CCOc1ccccc1C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C17H17N5O/c1-2-23-14-10-6-3-7-11(14)15-20-16(18)21-17-19-12-8-4-5-9-13(12)22(15)17/h3-10,15H,2H2,1H3,(H3,18,19,20,21)
• InChIKey: XVDQINZJJOGIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07800827
• PubChem SID: 162026934
• PubChem CID: 5311708

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2004915
• LogD (pH = 7.4): 2.5562305
• Log P: 3.443062
• Molar Refractivity: 88.5471 cm^3
• Polarizability: 34.54336 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false