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

C33H25Br2N3O6 — CID 126267200

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

2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126267200) has the molecular formula C33H25Br2N3O6 and a molecular weight of 719.39 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126267200
• Molecular Formula: C33H25Br2N3O6
• Molecular Weight: 719.39 g/mol
• Exact Mass: 717.01
• IUPAC Name: 2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C33H25Br2N3O6/c1-20-7-9-24(10-8-20)36-29(39)19-44-30-22(15-23(34)17-28(30)35)16-27-31(40)37-33(42)38(32(27)41)25-11-13-26(14-12-25)43-18-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,36,39)(H,37,40,42)/b27-16-
• InChIKey: AFOVNVZUFFYMQD-YUMHPJSZSA-N
• XLogP: 6.78
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.39
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
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-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126267200) is 2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1.

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

The InChIKey is AFOVNVZUFFYMQD-YUMHPJSZSA-N. The full InChI is InChI=1S/C33H25Br2N3O6/c1-20-7-9-24(10-8-20)36-29(39)19-44-30-22(15-23(34)17-28(30)35)16-27-31(40)37-33(42)38(32(27)41)25-11-13-26(14-12-25)43-18-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,36,39)(H,37,40,42)/b27-16-.

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

2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 719.39 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126267200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).