2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C20H15Br2N3O6 — CID 126225034

About 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126225034) has the molecular formula C20H15Br2N3O6 and a molecular weight of 553.16 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126225034
• Molecular Formula: C20H15Br2N3O6
• Molecular Weight: 553.16 g/mol
• Exact Mass: 550.93
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(N)=O)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C20H15Br2N3O6/c1-30-12-4-2-11(3-5-12)25-19(28)13(18(27)24-20(25)29)6-10-7-14(21)17(15(22)8-10)31-9-16(23)26/h2-8H,9H2,1H3,(H2,23,26)(H,24,27,29)/b13-6+
• InChIKey: HNLPMQHWFDFVCN-AWNIVKPZSA-N
• XLogP: 2.75
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.16
LogP ≤ 5	2.75
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-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126225034) is 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(N)=O)c(Br)c3)C2=O)cc1.

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

The InChIKey is HNLPMQHWFDFVCN-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H15Br2N3O6/c1-30-12-4-2-11(3-5-12)25-19(28)13(18(27)24-20(25)29)6-10-7-14(21)17(15(22)8-10)31-9-16(23)26/h2-8H,9H2,1H3,(H2,23,26)(H,24,27,29)/b13-6+.

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

2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 553.16 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126225034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).