1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C25H23BrN4O3 — CID 3131063

About 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3131063) has the molecular formula C25H23BrN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3131063
• Molecular Formula: C25H23BrN4O3
• Molecular Weight: 507.39 g/mol
• Exact Mass: 506.10
• IUPAC Name: 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C25H23BrN4O3/c1-15-12-17(16(2)29(15)20-10-8-19(9-11-20)28(3)4)13-22-23(31)27-25(33)30(24(22)32)21-7-5-6-18(26)14-21/h5-14H,1-4H3,(H,27,31,33)
• InChIKey: GXTLEHNDPSWLTK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3131063) is 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(N(C)C)cc1.

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

The InChIKey is GXTLEHNDPSWLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O3/c1-15-12-17(16(2)29(15)20-10-8-19(9-11-20)28(3)4)13-22-23(31)27-25(33)30(24(22)32)21-7-5-6-18(26)14-21/h5-14H,1-4H3,(H,27,31,33).

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

1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 507.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3131063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).