5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C24H19BrN2O4 — CID 3121450

About 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3121450) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3121450
• Molecular Formula: C24H19BrN2O4
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.05
• IUPAC Name: 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)cc4Br)o3)C2=O)c1
• InChI: InChI=1S/C24H19BrN2O4/c1-13-4-6-18(20(25)11-13)21-7-5-17(31-21)12-19-22(28)26-24(30)27(23(19)29)16-9-14(2)8-15(3)10-16/h4-12H,1-3H3,(H,26,28,30)
• InChIKey: WWNAYVQTJRPARH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	5.30
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-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 3121450) is 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)cc4Br)o3)C2=O)c1.

What is the InChIKey of 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is WWNAYVQTJRPARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-13-4-6-18(20(25)11-13)21-7-5-17(31-21)12-19-22(28)26-24(30)27(23(19)29)16-9-14(2)8-15(3)10-16/h4-12H,1-3H3,(H,26,28,30).

What are the key properties of 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?

5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 479.33 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3121450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).