4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine

C21H20N8O5 — CID 123399322

About 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine

4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine (PubChem CID 123399322) has the molecular formula C21H20N8O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine
• PubChem CID: 123399322
• Molecular Formula: C21H20N8O5
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine
• SMILES: O=[N+]([O-])c1cc2c(cc1C/N=N/c1nc(Nc3ccccc3)nc(N3CCOCC3)n1)OCO2
• InChI: InChI=1S/C21H20N8O5/c30-29(31)16-11-18-17(33-13-34-18)10-14(16)12-22-27-20-24-19(23-15-4-2-1-3-5-15)25-21(26-20)28-6-8-32-9-7-28/h1-5,10-11H,6-9,12-13H2,(H,23,24,25,26)/b27-22+
• InChIKey: ICBRSMTYKLFCOD-HPNDGRJYSA-N
• XLogP: 3.37
• TPSA: 149.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine?

The IUPAC name of 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine (CID 123399322) is 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine is O=[N+]([O-])c1cc2c(cc1C/N=N/c1nc(Nc3ccccc3)nc(N3CCOCC3)n1)OCO2.

What is the InChIKey of 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine?

The InChIKey is ICBRSMTYKLFCOD-HPNDGRJYSA-N. The full InChI is InChI=1S/C21H20N8O5/c30-29(31)16-11-18-17(33-13-34-18)10-14(16)12-22-27-20-24-19(23-15-4-2-1-3-5-15)25-21(26-20)28-6-8-32-9-7-28/h1-5,10-11H,6-9,12-13H2,(H,23,24,25,26)/b27-22+.

What are the key properties of 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine?

4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine has a molecular weight of 464.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 123399322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).