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

C27H18BrN3O3 — CID 3117824

IUPAC5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N1
InChIInChI=1S/C27H18BrN3O3/c28-20-11-13-21(14-12-20)31-23(17-7-3-1-4-8-17)16-19(24(31)18-9-5-2-6-10-18)15-22-25(32)29-27(34)30-26(22)33/h1-16H,(H2,29,30,32,33,34)
InChIKeyCALDEIOAJRTSSP-UHFFFAOYSA-N
MW512.36 g/mol
LogP5.32
Rot. Bonds4

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

5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3117824) has the molecular formula C27H18BrN3O3 and a molecular weight of 512.36 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3117824
Molecular FormulaC27H18BrN3O3
Molecular Weight512.36 g/mol
Exact Mass511.05
IUPAC Name5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N1
InChIInChI=1S/C27H18BrN3O3/c28-20-11-13-21(14-12-20)31-23(17-7-3-1-4-8-17)16-19(24(31)18-9-5-2-6-10-18)15-22-25(32)29-27(34)30-26(22)33/h1-16H,(H2,29,30,32,33,34)
InChIKeyCALDEIOAJRTSSP-UHFFFAOYSA-N
XLogP5.32
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1354480
5-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 52936438
1-(3-bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1349648
5-[[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1732573
(5Z)-2,6-dihydroxy-5-{[1-(4-nitrophenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylidene}pyrimidin-4(5H)-one
CID 2337251
5-{[1-(4-Chlorophenyl)-2,5-diphenyl-1H-pyrrol-3-YL]methylidene}-1,3-diazinane-2,4,6-trione
CID 3121559
5-[[1-(4-Bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 90666829
5-[[1-(4-Bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90666830
5-[[1-(4-Bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90666839
5-[1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-1-phenyl-pyrimidine-2,4,6-trione
CID 1120346
1-(4-bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1354479
5-[[1-(4-Tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 90666825

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3117824) is 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N1.
What is the InChIKey of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CALDEIOAJRTSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3O3/c28-20-11-13-21(14-12-20)31-23(17-7-3-1-4-8-17)16-19(24(31)18-9-5-2-6-10-18)15-22-25(32)29-27(34)30-26(22)33/h1-16H,(H2,29,30,32,33,34).
What are the key properties of 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 512.36 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3117824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).