2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol

C20H26BrN7O4 — CID 135628772

About 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol

2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol (PubChem CID 135628772) has the molecular formula C20H26BrN7O4 and a molecular weight of 508.38 g/mol. Its IUPAC name is 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol
• PubChem CID: 135628772
• Molecular Formula: C20H26BrN7O4
• Molecular Weight: 508.38 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol
• SMILES: CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1O
• InChI: InChI=1S/C20H26BrN7O4/c1-2-32-16-12-14(11-15(21)17(16)29)13-22-26-18-23-19(27-3-7-30-8-4-27)25-20(24-18)28-5-9-31-10-6-28/h11-13,29H,2-10H2,1H3,(H,23,24,25,26)/b22-13+
• InChIKey: AZFXUXPLBOBHNI-LPYMAVHISA-N
• XLogP: 1.86
• TPSA: 117.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.38
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol?

The IUPAC name of 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol (CID 135628772) is 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol.

What is the SMILES notation for 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol?

The canonical SMILES for 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol is CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1O.

What is the InChIKey of 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol?

The InChIKey is AZFXUXPLBOBHNI-LPYMAVHISA-N. The full InChI is InChI=1S/C20H26BrN7O4/c1-2-32-16-12-14(11-15(21)17(16)29)13-22-26-18-23-19(27-3-7-30-8-4-27)25-20(24-18)28-5-9-31-10-6-28/h11-13,29H,2-10H2,1H3,(H,23,24,25,26)/b22-13+.

What are the key properties of 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol?

2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol has a molecular weight of 508.38 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol is sourced from PubChem (CID 135628772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).