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

C21H21BrN8O4 — CID 135509022

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

2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135509022) has the molecular formula C21H21BrN8O4 and a molecular weight of 529.36 g/mol. Its IUPAC name is 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• PubChem CID: 135509022
• Molecular Formula: C21H21BrN8O4
• Molecular Weight: 529.36 g/mol
• Exact Mass: 528.09
• IUPAC Name: 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• SMILES: Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)c(Br)c1
• InChI: InChI=1S/C21H21BrN8O4/c1-13-5-6-16(15(22)11-13)24-19-25-20(27-21(26-19)29-7-9-34-10-8-29)28-23-12-14-3-2-4-17(18(14)31)30(32)33/h2-6,11-12,31H,7-10H2,1H3,(H2,24,25,26,27,28)/b23-12+
• InChIKey: NWVZHDVMWCWBIR-FSJBWODESA-N
• XLogP: 3.58
• TPSA: 150.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	3.58
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-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?

The IUPAC name of 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (CID 135509022) is 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

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

The canonical SMILES for 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)c(Br)c1.

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

The InChIKey is NWVZHDVMWCWBIR-FSJBWODESA-N. The full InChI is InChI=1S/C21H21BrN8O4/c1-13-5-6-16(15(22)11-13)24-19-25-20(27-21(26-19)29-7-9-34-10-8-29)28-23-12-14-3-2-4-17(18(14)31)30(32)33/h2-6,11-12,31H,7-10H2,1H3,(H2,24,25,26,27,28)/b23-12+.

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

2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 529.36 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135509022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).