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

C26H28BrN7O5 — CID 6018653

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

[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (PubChem CID 6018653) has the molecular formula C26H28BrN7O5 and a molecular weight of 598.46 g/mol. Its IUPAC name is [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
• PubChem CID: 6018653
• Molecular Formula: C26H28BrN7O5
• Molecular Weight: 598.46 g/mol
• Exact Mass: 597.13
• IUPAC Name: [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
• SMILES: COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1Br
• InChI: InChI=1S/C26H28BrN7O5/c1-36-22-16-18(6-7-21(22)39-23(35)19-4-2-3-5-20(19)27)17-28-32-24-29-25(33-8-12-37-13-9-33)31-26(30-24)34-10-14-38-15-11-34/h2-7,16-17H,8-15H2,1H3,(H,29,30,31,32)/b28-17-
• InChIKey: ZZRVGAXXZZJTQN-QRQIAZFYSA-N
• XLogP: 2.98
• TPSA: 123.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.46
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?

The IUPAC name of [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (CID 6018653) is [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.

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

The canonical SMILES for [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1Br.

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

The InChIKey is ZZRVGAXXZZJTQN-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H28BrN7O5/c1-36-22-16-18(6-7-21(22)39-23(35)19-4-2-3-5-20(19)27)17-28-32-24-29-25(33-8-12-37-13-9-33)31-26(30-24)34-10-14-38-15-11-34/h2-7,16-17H,8-15H2,1H3,(H,29,30,31,32)/b28-17-.

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

[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate has a molecular weight of 598.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 6018653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).