(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

C25H22BrN3O5 — CID 126019566

About (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126019566) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126019566
• Molecular Formula: C25H22BrN3O5
• Molecular Weight: 524.37 g/mol
• Exact Mass: 523.07
• IUPAC Name: (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3cccc(Br)c3)C2=O)c(OCC)c1
• InChI: InChI=1S/C25H22BrN3O5/c1-3-33-19-10-11-21(22(15-19)34-4-2)29-24(31)20(23(30)27-25(29)32)14-18-9-6-12-28(18)17-8-5-7-16(26)13-17/h5-15H,3-4H2,1-2H3,(H,27,30,32)/b20-14+
• InChIKey: LSYOJHGOMITOLP-XSFVSMFZSA-N
• XLogP: 4.70
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.37
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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 (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126019566) is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3cccc(Br)c3)C2=O)c(OCC)c1.

What is the InChIKey of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is LSYOJHGOMITOLP-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-3-33-19-10-11-21(22(15-19)34-4-2)29-24(31)20(23(30)27-25(29)32)14-18-9-6-12-28(18)17-8-5-7-16(26)13-17/h5-15H,3-4H2,1-2H3,(H,27,30,32)/b20-14+.

What are the key properties of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 524.37 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126019566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).