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

C33H26BrN3O5 — CID 126258991

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

2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126258991) has the molecular formula C33H26BrN3O5 and a molecular weight of 624.49 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 126258991
• Molecular Formula: C33H26BrN3O5
• Molecular Weight: 624.49 g/mol
• Exact Mass: 623.11
• IUPAC Name: 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)cc2Br)c(C)c1
• InChI: InChI=1S/C33H26BrN3O5/c1-21-13-15-28(22(2)17-21)35-30(38)20-42-29-16-14-23(19-27(29)34)18-26-31(39)36(24-9-5-3-6-10-24)33(41)37(32(26)40)25-11-7-4-8-12-25/h3-19H,20H2,1-2H3,(H,35,38)
• InChIKey: DZJYYKNCZIUHFB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
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-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126258991) is 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)cc2Br)c(C)c1.

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

The InChIKey is DZJYYKNCZIUHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN3O5/c1-21-13-15-28(22(2)17-21)35-30(38)20-42-29-16-14-23(19-27(29)34)18-26-31(39)36(24-9-5-3-6-10-24)33(41)37(32(26)40)25-11-7-4-8-12-25/h3-19H,20H2,1-2H3,(H,35,38).

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

2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 624.49 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126258991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).