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

C27H22BrN3O5 — CID 126051577

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

2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126051577) has the molecular formula C27H22BrN3O5 and a molecular weight of 548.39 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126051577
• Molecular Formula: C27H22BrN3O5
• Molecular Weight: 548.39 g/mol
• Exact Mass: 547.07
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)C2=O)cc1C
• InChI: InChI=1S/C27H22BrN3O5/c1-16-8-10-20(12-17(16)2)31-26(34)21(25(33)30-27(31)35)13-18-9-11-23(22(28)14-18)36-15-24(32)29-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b21-13+
• InChIKey: FRRRXBAYRSUBOQ-FYJGNVAPSA-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-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126051577) is 2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)C2=O)cc1C.

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

The InChIKey is FRRRXBAYRSUBOQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H22BrN3O5/c1-16-8-10-20(12-17(16)2)31-26(34)21(25(33)30-27(31)35)13-18-9-11-23(22(28)14-18)36-15-24(32)29-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b21-13+.

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

2-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide 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-[2-bromo-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126051577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).