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

C28H24BrN3O6 — CID 21378039

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

2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 21378039) has the molecular formula C28H24BrN3O6 and a molecular weight of 578.42 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 21378039
• Molecular Formula: C28H24BrN3O6
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.08
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H24BrN3O6/c1-16-8-10-19(11-9-16)30-24(33)15-38-25-21(29)13-18(14-23(25)37-3)12-20-26(34)31-28(36)32(27(20)35)22-7-5-4-6-17(22)2/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b20-12+
• InChIKey: JEVPDBBAWFHPCR-UDWIEESQSA-N
• XLogP: 4.76
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 21378039) is 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is JEVPDBBAWFHPCR-UDWIEESQSA-N. The full InChI is InChI=1S/C28H24BrN3O6/c1-16-8-10-19(11-9-16)30-24(33)15-38-25-21(29)13-18(14-23(25)37-3)12-20-26(34)31-28(36)32(27(20)35)22-7-5-4-6-17(22)2/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b20-12+.

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

2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 578.42 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 21378039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).