4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C20H19BrClN7O2 — CID 135909987

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

4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135909987) has the molecular formula C20H19BrClN7O2 and a molecular weight of 504.78 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 135909987
• Molecular Formula: C20H19BrClN7O2
• Molecular Weight: 504.78 g/mol
• Exact Mass: 503.05
• IUPAC Name: 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Oc1ccc(Br)cc1/C=N\Nc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C20H19BrClN7O2/c21-14-1-6-17(30)13(11-14)12-23-28-19-25-18(24-16-4-2-15(22)3-5-16)26-20(27-19)29-7-9-31-10-8-29/h1-6,11-12,30H,7-10H2,(H2,24,25,26,27,28)/b23-12-
• InChIKey: DFOUOAGHZGLVGF-FMCGGJTJSA-N
• XLogP: 4.02
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.78
LogP ≤ 5	4.02
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 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135909987) is 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Oc1ccc(Br)cc1/C=N\Nc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1.

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

The InChIKey is DFOUOAGHZGLVGF-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H19BrClN7O2/c21-14-1-6-17(30)13(11-14)12-23-28-19-25-18(24-16-4-2-15(22)3-5-16)26-20(27-19)29-7-9-31-10-8-29/h1-6,11-12,30H,7-10H2,(H2,24,25,26,27,28)/b23-12-.

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

4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 504.78 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135909987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).