1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H19BrN2O4 — CID 5098927

About 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5098927) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 5098927
• Molecular Formula: C25H19BrN2O4
• Molecular Weight: 491.34 g/mol
• Exact Mass: 490.05
• IUPAC Name: 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccccc1COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1
• InChI: InChI=1S/C25H19BrN2O4/c1-16-4-2-3-5-18(16)15-32-21-12-6-17(7-13-21)14-22-23(29)27-25(31)28(24(22)30)20-10-8-19(26)9-11-20/h2-14H,15H2,1H3,(H,27,29,31)
• InChIKey: LMGMUOSFLGFKFT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	5.00
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 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5098927) is 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccccc1COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1.

What is the InChIKey of 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is LMGMUOSFLGFKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-16-4-2-3-5-18(16)15-32-21-12-6-17(7-13-21)14-22-23(29)27-25(31)28(24(22)30)20-10-8-19(26)9-11-20/h2-14H,15H2,1H3,(H,27,29,31).

What are the key properties of 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 491.34 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5098927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).