2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid

C23H24BrN7O5 — CID 6028929

About 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid

2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid (PubChem CID 6028929) has the molecular formula C23H24BrN7O5 and a molecular weight of 558.39 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid
• PubChem CID: 6028929
• Molecular Formula: C23H24BrN7O5
• Molecular Weight: 558.39 g/mol
• Exact Mass: 557.10
• IUPAC Name: 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1OCC(=O)O
• InChI: InChI=1S/C23H24BrN7O5/c1-34-18-12-15(11-17(24)20(18)36-14-19(32)33)13-25-30-22-27-21(26-16-5-3-2-4-6-16)28-23(29-22)31-7-9-35-10-8-31/h2-6,11-13H,7-10,14H2,1H3,(H,32,33)(H2,26,27,28,29,30)/b25-13-
• InChIKey: JNJABCLOYAGBOY-MXAYSNPKSA-N
• XLogP: 3.13
• TPSA: 143.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid (CID 6028929) is 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid is COc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1OCC(=O)O.

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

The InChIKey is JNJABCLOYAGBOY-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H24BrN7O5/c1-34-18-12-15(11-17(24)20(18)36-14-19(32)33)13-25-30-22-27-21(26-16-5-3-2-4-6-16)28-23(29-22)31-7-9-35-10-8-31/h2-6,11-13H,7-10,14H2,1H3,(H,32,33)(H2,26,27,28,29,30)/b25-13-.

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

2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid has a molecular weight of 558.39 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 6028929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).