N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C23H21Br2N3O6 — CID 126012123

About N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126012123) has the molecular formula C23H21Br2N3O6 and a molecular weight of 595.24 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126012123
• Molecular Formula: C23H21Br2N3O6
• Molecular Weight: 595.24 g/mol
• Exact Mass: 592.98
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C23H21Br2N3O6/c1-4-33-18-9-13(7-14-21(30)27-23(32)28-22(14)31)8-16(25)20(18)34-10-19(29)26-17-6-12(3)11(2)5-15(17)24/h5-9H,4,10H2,1-3H3,(H,26,29)(H2,27,28,30,31,32)
• InChIKey: DWYMAWWAODZHPZ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.24
LogP ≤ 5	3.99
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 N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126012123) is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br.

What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is DWYMAWWAODZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2N3O6/c1-4-33-18-9-13(7-14-21(30)27-23(32)28-22(14)31)8-16(25)20(18)34-10-19(29)26-17-6-12(3)11(2)5-15(17)24/h5-9H,4,10H2,1-3H3,(H,26,29)(H2,27,28,30,31,32).

What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 595.24 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126012123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).