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

C27H22BrN3O5 — CID 126267998

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

2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126267998) has the molecular formula C27H22BrN3O5 and a molecular weight of 548.39 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126267998
• Molecular Formula: C27H22BrN3O5
• Molecular Weight: 548.39 g/mol
• Exact Mass: 547.07
• IUPAC Name: 2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2)c1C
• InChI: InChI=1S/C27H22BrN3O5/c1-16-5-3-8-23(17(16)2)29-24(32)15-36-21-7-4-6-18(13-21)14-22-25(33)30-27(35)31(26(22)34)20-11-9-19(28)10-12-20/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b22-14+
• InChIKey: DHRGXVRGQSDFDH-HYARGMPZSA-N
• XLogP: 4.75
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.39
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126267998) is 2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2)c1C.

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

The InChIKey is DHRGXVRGQSDFDH-HYARGMPZSA-N. The full InChI is InChI=1S/C27H22BrN3O5/c1-16-5-3-8-23(17(16)2)29-24(32)15-36-21-7-4-6-18(13-21)14-22-25(33)30-27(35)31(26(22)34)20-11-9-19(28)10-12-20/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b22-14+.

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

2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 548.39 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126267998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).