1-[(1Z)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-3-(3,4,5-trimethoxyphenyl)urea

• ChemBase ID: 226215
• Molecular Formular: C27H31N7O4
• Molecular Mass: 517.57954
• Monoisotopic Mass: 517.24375251
• SMILES: c1(N/C(=N\C(=O)Nc2cc(c(c(c2)OC)OC)OC)/NCCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(NC(=O)/N=C(\Nc2nc(C)cc(n2)C)/NCCc2c[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C27H31N7O4/c1-16-12-17(2)31-26(30-16)33-25(28-11-10-18-15-29-21-9-7-6-8-20(18)21)34-27(35)32-19-13-22(36-3)24(38-5)23(14-19)37-4/h6-9,12-15,29H,10-11H2,1-5H3,(H3,28,30,31,32,33,34,35)
• InChIKey: HIAIMJLPKGRICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1Z)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-3-(3,4,5-trimethoxyphenyl)urea
• IUPAC Traditional name: 1-[(1Z)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-3-(3,4,5-trimethoxyphenyl)urea

Database IDs

• PubChem SID: 164282125
• PubChem CID: 2716927

CALCULATED PROPERTIES

• Acid pKa: 10.516453
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 3.3251414
• LogD (pH = 7.4): 3.3256252
• Log P: 3.3259506
• Molar Refractivity: 146.6862 cm^3
• Polarizability: 55.499718 Å^3
• Polar Surface Area: 134.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds