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

C20H19BrN8O4 — CID 135416266

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

2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol (PubChem CID 135416266) has the molecular formula C20H19BrN8O4 and a molecular weight of 515.33 g/mol. Its IUPAC name is 2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
• PubChem CID: 135416266
• Molecular Formula: C20H19BrN8O4
• Molecular Weight: 515.33 g/mol
• Exact Mass: 514.07
• IUPAC Name: 2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
• SMILES: O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C20H19BrN8O4/c21-16-11-15(29(31)32)10-13(17(16)30)12-22-27-19-24-18(23-14-4-2-1-3-5-14)25-20(26-19)28-6-8-33-9-7-28/h1-5,10-12,30H,6-9H2,(H2,23,24,25,26,27)/b22-12+
• InChIKey: YCPSNYLKJNKHKU-WSDLNYQXSA-N
• XLogP: 3.27
• TPSA: 150.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.33
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol (CID 135416266) is 2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol.

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

The canonical SMILES for 2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1.

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

The InChIKey is YCPSNYLKJNKHKU-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19BrN8O4/c21-16-11-15(29(31)32)10-13(17(16)30)12-22-27-19-24-18(23-14-4-2-1-3-5-14)25-20(26-19)28-6-8-33-9-7-28/h1-5,10-12,30H,6-9H2,(H2,23,24,25,26,27)/b22-12+.

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

2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol has a molecular weight of 515.33 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 135416266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).