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

C17H14BrN3O3 — CID 126006291

IUPAC5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C17H14BrN3O3/c1-9-7-11(8-12-15(22)19-17(24)20-16(12)23)10(2)21(9)14-6-4-3-5-13(14)18/h3-8H,1-2H3,(H2,19,20,22,23,24)
InChIKeyRYENMRPJRFOWGF-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.61
Rot. Bonds2

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

5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126006291) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126006291
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C17H14BrN3O3/c1-9-7-11(8-12-15(22)19-17(24)20-16(12)23)10(2)21(9)14-6-4-3-5-13(14)18/h3-8H,1-2H3,(H2,19,20,22,23,24)
InChIKeyRYENMRPJRFOWGF-UHFFFAOYSA-N
XLogP2.61
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.61
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006010
2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 4655346
5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1279089
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126019678
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126147179
3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4982976
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126236759
5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006388
5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126003408
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1341100
(5E)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209367
5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329426

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126006291) is 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccccc1Br.
What is the InChIKey of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RYENMRPJRFOWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-9-7-11(8-12-15(22)19-17(24)20-16(12)23)10(2)21(9)14-6-4-3-5-13(14)18/h3-8H,1-2H3,(H2,19,20,22,23,24).
What are the key properties of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 388.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126006291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).