5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

C20H15Br2FN2O4 — CID 3413716

About 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3413716) has the molecular formula C20H15Br2FN2O4 and a molecular weight of 526.16 g/mol. Its IUPAC name is 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3413716
• Molecular Formula: C20H15Br2FN2O4
• Molecular Weight: 526.16 g/mol
• Exact Mass: 523.94
• IUPAC Name: 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
• SMILES: COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C20H15Br2FN2O4/c1-29-17-12(8-13(21)10-16(17)22)9-15-18(26)24-20(28)25(19(15)27)7-6-11-2-4-14(23)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,24,26,28)
• InChIKey: NSUPYGWEVUTKAS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.16
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 3413716) is 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O.

What is the InChIKey of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is NSUPYGWEVUTKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2FN2O4/c1-29-17-12(8-13(21)10-16(17)22)9-15-18(26)24-20(28)25(19(15)27)7-6-11-2-4-14(23)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,24,26,28).

What are the key properties of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?

5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 526.16 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3413716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).