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

C25H27N7O4 — CID 5334072

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

[3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 5334072) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 5334072
• Molecular Formula: C25H27N7O4
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.21
• IUPAC Name: [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
• SMILES: O=C(Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccccc1
• InChI: InChI=1S/C25H27N7O4/c33-22(20-6-2-1-3-7-20)36-21-8-4-5-19(17-21)18-26-30-23-27-24(31-9-13-34-14-10-31)29-25(28-23)32-11-15-35-16-12-32/h1-8,17-18H,9-16H2,(H,27,28,29,30)/b26-18+
• InChIKey: LGSCANMPYGERSL-NLRVBDNBSA-N
• XLogP: 2.21
• TPSA: 114.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate (CID 5334072) is [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccccc1.

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

The InChIKey is LGSCANMPYGERSL-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H27N7O4/c33-22(20-6-2-1-3-7-20)36-21-8-4-5-19(17-21)18-26-30-23-27-24(31-9-13-34-14-10-31)29-25(28-23)32-11-15-35-16-12-32/h1-8,17-18H,9-16H2,(H,27,28,29,30)/b26-18+.

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

[3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 489.54 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 5334072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).