acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol

C22H23FN8O6 — CID 136611918

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

acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 136611918) has the molecular formula C22H23FN8O6 and a molecular weight of 514.47 g/mol. Its IUPAC name is acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• PubChem CID: 136611918
• Molecular Formula: C22H23FN8O6
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.17
• IUPAC Name: acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• SMILES: CC(=O)O.O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C20H19FN8O4.C2H4O2/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;1-2(3)4/h1-7,12,30H,8-11H2,(H2,23,24,25,26,27);1H3,(H,3,4)/b22-12+
• InChIKey: OWHRDSLWXRZJAT-RSRKELGKSA-N
• XLogP: 2.74
• TPSA: 188.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?

The IUPAC name of acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (CID 136611918) is acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

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

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

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

The InChIKey is OWHRDSLWXRZJAT-RSRKELGKSA-N. The full InChI is InChI=1S/C20H19FN8O4.C2H4O2/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;1-2(3)4/h1-7,12,30H,8-11H2,(H2,23,24,25,26,27);1H3,(H,3,4)/b22-12+;.

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

acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 514.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 136611918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).