2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

C20H18FN9O6 — CID 5111702

About 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 5111702) has the molecular formula C20H18FN9O6 and a molecular weight of 499.42 g/mol. Its IUPAC name is 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

• Compound Name: 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• PubChem CID: 5111702
• Molecular Formula: C20H18FN9O6
• Molecular Weight: 499.42 g/mol
• Exact Mass: 499.14
• IUPAC Name: 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• SMILES: O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H18FN9O6/c21-13-1-3-14(4-2-13)23-18-24-19(26-20(25-18)28-5-7-36-8-6-28)27-22-11-12-9-15(29(32)33)10-16(17(12)31)30(34)35/h1-4,9-11,31H,5-8H2,(H2,23,24,25,26,27)
• InChIKey: SDKSBUCDPMPDAW-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 194.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.42
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The IUPAC name of 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (CID 5111702) is 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

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

The canonical SMILES for 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c(O)c([N+](=O)[O-])c1.

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

The InChIKey is SDKSBUCDPMPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN9O6/c21-13-1-3-14(4-2-13)23-18-24-19(26-20(25-18)28-5-7-36-8-6-28)27-22-11-12-9-15(29(32)33)10-16(17(12)31)30(34)35/h1-4,9-11,31H,5-8H2,(H2,23,24,25,26,27).

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

2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 499.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is sourced from PubChem (CID 5111702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).