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

C21H20Br3N7O2 — CID 135536606

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

2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135536606) has the molecular formula C21H20Br3N7O2 and a molecular weight of 642.15 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 135536606
• Molecular Formula: C21H20Br3N7O2
• Molecular Weight: 642.15 g/mol
• Exact Mass: 638.92
• IUPAC Name: 2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Cc1ccc(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(N3CCOCC3)n2)c(Br)c1
• InChI: InChI=1S/C21H20Br3N7O2/c1-12-2-3-17(15(23)8-12)26-19-27-20(29-21(28-19)31-4-6-33-7-5-31)30-25-11-13-9-14(22)10-16(24)18(13)32/h2-3,8-11,32H,4-7H2,1H3,(H2,26,27,28,29,30)/b25-11+
• InChIKey: GIJBVFWIPFLVIG-OPEKNORGSA-N
• XLogP: 5.20
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.15
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135536606) is 2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1ccc(Nc2nc(N/N=C/c3cc(Br)cc(Br)c3O)nc(N3CCOCC3)n2)c(Br)c1.

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

The InChIKey is GIJBVFWIPFLVIG-OPEKNORGSA-N. The full InChI is InChI=1S/C21H20Br3N7O2/c1-12-2-3-17(15(23)8-12)26-19-27-20(29-21(28-19)31-4-6-33-7-5-31)30-25-11-13-9-14(22)10-16(24)18(13)32/h2-3,8-11,32H,4-7H2,1H3,(H2,26,27,28,29,30)/b25-11+.

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

2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 642.15 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135536606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).