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

C18H21Br2N7O3 — CID 135515693

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

2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 135515693) has the molecular formula C18H21Br2N7O3 and a molecular weight of 543.22 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
• PubChem CID: 135515693
• Molecular Formula: C18H21Br2N7O3
• Molecular Weight: 543.22 g/mol
• Exact Mass: 541.01
• IUPAC Name: 2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
• SMILES: Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C18H21Br2N7O3/c19-13-9-12(15(28)14(20)10-13)11-21-25-16-22-17(26-1-5-29-6-2-26)24-18(23-16)27-3-7-30-8-4-27/h9-11,28H,1-8H2,(H,22,23,24,25)/b21-11+
• InChIKey: NVXVHZKADYQVHC-SRZZPIQSSA-N
• XLogP: 2.22
• TPSA: 108.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.22
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?

The IUPAC name of 2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (CID 135515693) is 2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1.

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

The InChIKey is NVXVHZKADYQVHC-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H21Br2N7O3/c19-13-9-12(15(28)14(20)10-13)11-21-25-16-22-17(26-1-5-29-6-2-26)24-18(23-16)27-3-7-30-8-4-27/h9-11,28H,1-8H2,(H,22,23,24,25)/b21-11+.

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

2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 543.22 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135515693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).