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

• ChemBase ID: 61090
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: n12c(NC(=NC1c1c(OC)cccc1)N)nc1c2cccc1
• Canonical SMILES: COc1ccccc1C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C16H15N5O/c1-22-13-9-5-2-6-10(13)14-19-15(17)20-16-18-11-7-3-4-8-12(11)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)
• InChIKey: AVYPWIGSAWYERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04159896
• PubChem SID: 162026831
• PubChem CID: 5778369

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8323714
• LogD (pH = 7.4): 2.1694791
• Log P: 3.0862541
• Molar Refractivity: 83.7985 cm^3
• Polarizability: 32.699436 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false