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

C27H22BrN3O6 — CID 126273685

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

2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126273685) has the molecular formula C27H22BrN3O6 and a molecular weight of 564.39 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126273685
• Molecular Formula: C27H22BrN3O6
• Molecular Weight: 564.39 g/mol
• Exact Mass: 563.07
• IUPAC Name: 2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1C
• InChI: InChI=1S/C27H22BrN3O6/c1-15-4-3-5-22(16(15)2)29-24(33)14-37-23-11-6-18(28)12-17(23)13-21-25(34)30-27(36)31(26(21)35)19-7-9-20(32)10-8-19/h3-13,32H,14H2,1-2H3,(H,29,33)(H,30,34,36)/b21-13-
• InChIKey: NCIPHDXONQNIRJ-BKUYFWCQSA-N
• XLogP: 4.46
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.39
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126273685) is 2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1C.

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

The InChIKey is NCIPHDXONQNIRJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H22BrN3O6/c1-15-4-3-5-22(16(15)2)29-24(33)14-37-23-11-6-18(28)12-17(23)13-21-25(34)30-27(36)31(26(21)35)19-7-9-20(32)10-8-19/h3-13,32H,14H2,1-2H3,(H,29,33)(H,30,34,36)/b21-13-.

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

2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 564.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126273685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).