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

C19H23Br2N7O4 — CID 136856983

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

3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 136856983) has the molecular formula C19H23Br2N7O4 and a molecular weight of 573.25 g/mol. Its IUPAC name is 3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol
• PubChem CID: 136856983
• Molecular Formula: C19H23Br2N7O4
• Molecular Weight: 573.25 g/mol
• Exact Mass: 571.02
• IUPAC Name: 3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol
• SMILES: COc1cc(Br)c(Br)c(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C19H23Br2N7O4/c1-30-14-10-13(20)15(21)12(16(14)29)11-22-26-17-23-18(27-2-6-31-7-3-27)25-19(24-17)28-4-8-32-9-5-28/h10-11,29H,2-9H2,1H3,(H,23,24,25,26)/b22-11-
• InChIKey: FUOQCQYTBNQIPY-JJFYIABZSA-N
• XLogP: 2.23
• TPSA: 117.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.25
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol (CID 136856983) is 3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol.

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

The canonical SMILES for 3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol is COc1cc(Br)c(Br)c(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O.

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

The InChIKey is FUOQCQYTBNQIPY-JJFYIABZSA-N. The full InChI is InChI=1S/C19H23Br2N7O4/c1-30-14-10-13(20)15(21)12(16(14)29)11-22-26-17-23-18(27-2-6-31-7-3-27)25-19(24-17)28-4-8-32-9-5-28/h10-11,29H,2-9H2,1H3,(H,23,24,25,26)/b22-11-.

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

3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 573.25 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dibromo-2-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 136856983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).