4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol

C21H22BrN7O3 — CID 135479650

About 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol

4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol (PubChem CID 135479650) has the molecular formula C21H22BrN7O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
• PubChem CID: 135479650
• Molecular Formula: C21H22BrN7O3
• Molecular Weight: 500.36 g/mol
• Exact Mass: 499.10
• IUPAC Name: 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
• SMILES: COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1O
• InChI: InChI=1S/C21H22BrN7O3/c1-31-17-12-14(11-16(22)18(17)30)13-23-28-20-25-19(24-15-5-3-2-4-6-15)26-21(27-20)29-7-9-32-10-8-29/h2-6,11-13,30H,7-10H2,1H3,(H2,24,25,26,27,28)/b23-13+
• InChIKey: BNGSAVJVSSGHDC-YDZHTSKRSA-N
• XLogP: 3.37
• TPSA: 117.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol?

The IUPAC name of 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol (CID 135479650) is 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol.

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

The canonical SMILES for 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol is COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1O.

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

The InChIKey is BNGSAVJVSSGHDC-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22BrN7O3/c1-31-17-12-14(11-16(22)18(17)30)13-23-28-20-25-19(24-15-5-3-2-4-6-15)26-21(27-20)29-7-9-32-10-8-29/h2-6,11-13,30H,7-10H2,1H3,(H2,24,25,26,27,28)/b23-13+.

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

4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol has a molecular weight of 500.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 135479650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).