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

C19H14BrN3O5 — CID 126050456

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

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 126050456) has the molecular formula C19H14BrN3O5 and a molecular weight of 444.24 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126050456
• Molecular Formula: C19H14BrN3O5
• Molecular Weight: 444.24 g/mol
• Exact Mass: 443.01
• IUPAC Name: 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O)Nc1ccccc1
• InChI: InChI=1S/C19H14BrN3O5/c20-12-6-7-15(28-10-16(24)21-13-4-2-1-3-5-13)11(8-12)9-14-17(25)22-19(27)23-18(14)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,27)
• InChIKey: ALYCSJBSVKTOLZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.24
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
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-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 126050456) is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O)Nc1ccccc1.

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

The InChIKey is ALYCSJBSVKTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O5/c20-12-6-7-15(28-10-16(24)21-13-4-2-1-3-5-13)11(8-12)9-14-17(25)22-19(27)23-18(14)26/h1-9H,10H2,(H,21,24)(H2,22,23,25,26,27).

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

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 444.24 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126050456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).