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

C21H22N8O4 — CID 135416283

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

2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135416283) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135416283
• Molecular Formula: C21H22N8O4
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• SMILES: Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C21H22N8O4/c1-14-2-4-16(5-3-14)23-19-24-20(26-21(25-19)28-8-10-33-11-9-28)27-22-13-15-12-17(29(31)32)6-7-18(15)30/h2-7,12-13,30H,8-11H2,1H3,(H2,23,24,25,26,27)/b22-13+
• InChIKey: KPMLJZJDYTVWCF-LPYMAVHISA-N
• XLogP: 2.82
• 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	450.46
LogP ≤ 5	2.82
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-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135416283) is 2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

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

The canonical SMILES for 2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)cc1.

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

The InChIKey is KPMLJZJDYTVWCF-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N8O4/c1-14-2-4-16(5-3-14)23-19-24-20(26-21(25-19)28-8-10-33-11-9-28)27-22-13-15-12-17(29(31)32)6-7-18(15)30/h2-7,12-13,30H,8-11H2,1H3,(H2,23,24,25,26,27)/b22-13+.

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

2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 450.46 g/mol, XLogP of 2.82, 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-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135416283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).