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

C27H27N3O3 — CID 3825701

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

5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 3825701) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 3825701
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCCCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c2C)cc1
• InChI: InChI=1S/C27H27N3O3/c1-4-5-9-20-12-14-23(15-13-20)29-18(2)16-21(19(29)3)17-24-25(31)28-27(33)30(26(24)32)22-10-7-6-8-11-22/h6-8,10-17H,4-5,9H2,1-3H3,(H,28,31,33)
• InChIKey: WBIBGHFSOVMRPJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.10
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': '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 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 3825701) is 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is CCCCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c2C)cc1.

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

The InChIKey is WBIBGHFSOVMRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-4-5-9-20-12-14-23(15-13-20)29-18(2)16-21(19(29)3)17-24-25(31)28-27(33)30(26(24)32)22-10-7-6-8-11-22/h6-8,10-17H,4-5,9H2,1-3H3,(H,28,31,33).

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

5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 441.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3825701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).