13-(3,4,5-trimethoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 229785
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n12c(NC(=NC1c1cc(c(c(c1)OC)OC)OC)N)nc1c2cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C18H19N5O3/c1-24-13-8-10(9-14(25-2)15(13)26-3)16-21-17(19)22-18-20-11-6-4-5-7-12(11)23(16)18/h4-9,16H,1-3H3,(H3,19,20,21,22)
• InChIKey: OTHLDBRZPXOSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(3,4,5-trimethoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(3,4,5-trimethoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-(3,4,5-Trimethoxy-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine

Database IDs

• MDL Number: MFCD05843865
• PubChem SID: 164285695
• PubChem CID: 5296954

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1264181
• LogD (pH = 7.4): 2.5457225
• Log P: 2.7709117
• Molar Refractivity: 96.7249 cm^3
• Polarizability: 37.734936 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%