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

C20H19ClN8O4 — CID 135400340

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

2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135400340) has the molecular formula C20H19ClN8O4 and a molecular weight of 470.88 g/mol. Its IUPAC name is 2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• PubChem CID: 135400340
• Molecular Formula: C20H19ClN8O4
• Molecular Weight: 470.88 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• SMILES: O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C20H19ClN8O4/c21-14-4-6-15(7-5-14)23-18-24-19(26-20(25-18)28-8-10-33-11-9-28)27-22-12-13-2-1-3-16(17(13)30)29(31)32/h1-7,12,30H,8-11H2,(H2,23,24,25,26,27)/b22-12+
• InChIKey: OGHZURSYTPUFBA-WSDLNYQXSA-N
• XLogP: 3.16
• TPSA: 150.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.88
LogP ≤ 5	3.16
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-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?

The IUPAC name of 2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (CID 135400340) is 2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

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

The canonical SMILES for 2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1O.

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

The InChIKey is OGHZURSYTPUFBA-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19ClN8O4/c21-14-4-6-15(7-5-14)23-18-24-19(26-20(25-18)28-8-10-33-11-9-28)27-22-12-13-2-1-3-16(17(13)30)29(31)32/h1-7,12,30H,8-11H2,(H2,23,24,25,26,27)/b22-12+.

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

2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 470.88 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135400340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).