2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C21H22N8O5 — CID 135685495

About 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135685495) has the molecular formula C21H22N8O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 135685495
• Molecular Formula: C21H22N8O5
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.17
• IUPAC Name: 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: COc1cc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)ccc1O
• InChI: InChI=1S/C21H22N8O5/c1-33-18-12-14(2-7-17(18)30)13-22-27-20-24-19(23-15-3-5-16(6-4-15)29(31)32)25-21(26-20)28-8-10-34-11-9-28/h2-7,12-13,30H,8-11H2,1H3,(H2,23,24,25,26,27)/b22-13+
• InChIKey: PPZQJLAWNYXLAE-LPYMAVHISA-N
• XLogP: 2.52
• TPSA: 160.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135685495) is 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1cc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)ccc1O.

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

The InChIKey is PPZQJLAWNYXLAE-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N8O5/c1-33-18-12-14(2-7-17(18)30)13-22-27-20-24-19(23-15-3-5-16(6-4-15)29(31)32)25-21(26-20)28-8-10-34-11-9-28/h2-7,12-13,30H,8-11H2,1H3,(H2,23,24,25,26,27)/b22-13+.

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

2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 466.46 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135685495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).