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

C19H24N8O6 — CID 135536617

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

4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (PubChem CID 135536617) has the molecular formula C19H24N8O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

• Compound Name: 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
• PubChem CID: 135536617
• Molecular Formula: C19H24N8O6
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.18
• IUPAC Name: 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
• SMILES: COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C19H24N8O6/c1-31-15-11-13(10-14(16(15)28)27(29)30)12-20-24-17-21-18(25-2-6-32-7-3-25)23-19(22-17)26-4-8-33-9-5-26/h10-12,28H,2-9H2,1H3,(H,21,22,23,24)/b20-12+
• InChIKey: CNRWNQOVMIYVRG-UDWIEESQSA-N
• XLogP: 0.61
• TPSA: 160.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?

The IUPAC name of 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (CID 135536617) is 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.

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

The canonical SMILES for 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1O.

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

The InChIKey is CNRWNQOVMIYVRG-UDWIEESQSA-N. The full InChI is InChI=1S/C19H24N8O6/c1-31-15-11-13(10-14(16(15)28)27(29)30)12-20-24-17-21-18(25-2-6-32-7-3-25)23-19(22-17)26-4-8-33-9-5-26/h10-12,28H,2-9H2,1H3,(H,21,22,23,24)/b20-12+.

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

4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol has a molecular weight of 460.45 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 135536617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).