2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

C18H16Br2FN7O2 — CID 135472465

About 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135472465) has the molecular formula C18H16Br2FN7O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
• PubChem CID: 135472465
• Molecular Formula: C18H16Br2FN7O2
• Molecular Weight: 541.18 g/mol
• Exact Mass: 538.97
• IUPAC Name: 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
• SMILES: CN(C)c1nc(N/N=C/c2cc(Br)c(O)c(Br)c2O)nc(Nc2ccc(F)cc2)n1
• InChI: InChI=1S/C18H16Br2FN7O2/c1-28(2)18-25-16(23-11-5-3-10(21)4-6-11)24-17(26-18)27-22-8-9-7-12(19)15(30)13(20)14(9)29/h3-8,29-30H,1-2H3,(H2,23,24,25,26,27)/b22-8+
• InChIKey: IMPPWUONJDONQO-GZIVZEMBSA-N
• XLogP: 4.20
• TPSA: 118.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.18
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The IUPAC name of 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 135472465) is 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

What is the SMILES notation for 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The canonical SMILES for 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is CN(C)c1nc(N/N=C/c2cc(Br)c(O)c(Br)c2O)nc(Nc2ccc(F)cc2)n1.

What is the InChIKey of 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The InChIKey is IMPPWUONJDONQO-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H16Br2FN7O2/c1-28(2)18-25-16(23-11-5-3-10(21)4-6-11)24-17(26-18)27-22-8-9-7-12(19)15(30)13(20)14(9)29/h3-8,29-30H,1-2H3,(H2,23,24,25,26,27)/b22-8+.

What are the key properties of 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 541.18 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135472465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).