2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

C26H19Br2N3O6 — CID 126268113

About 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126268113) has the molecular formula C26H19Br2N3O6 and a molecular weight of 629.26 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126268113
• Molecular Formula: C26H19Br2N3O6
• Molecular Weight: 629.26 g/mol
• Exact Mass: 626.96
• IUPAC Name: 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br
• InChI: InChI=1S/C26H19Br2N3O6/c1-14-4-2-3-5-21(14)29-22(33)13-37-23-19(27)11-15(12-20(23)28)10-18-24(34)30-26(36)31(25(18)35)16-6-8-17(32)9-7-16/h2-12,32H,13H2,1H3,(H,29,33)(H,30,34,36)/b18-10-
• InChIKey: FNHVJPUWRPAAQO-ZDLGFXPLSA-N
• XLogP: 4.91
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.26
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126268113) is 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br.

What is the InChIKey of 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is FNHVJPUWRPAAQO-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H19Br2N3O6/c1-14-4-2-3-5-21(14)29-22(33)13-37-23-19(27)11-15(12-20(23)28)10-18-24(34)30-26(36)31(25(18)35)16-6-8-17(32)9-7-16/h2-12,32H,13H2,1H3,(H,29,33)(H,30,34,36)/b18-10-.

What are the key properties of 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 629.26 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126268113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).