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

C22H17BrN4O3 — CID 126398937

IUPAC(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C22H17BrN4O3/c1-13-10-15(14(2)26(13)18-5-3-4-16(23)12-18)11-19-20(28)25-22(30)27(21(19)29)17-6-8-24-9-7-17/h3-12H,1-2H3,(H,25,28,30)/b19-11+
InChIKeyZXOFHLOFHAVLBJ-YBFXNURJSA-N
MW465.31 g/mol
LogP3.92
Rot. Bonds3

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

(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126398937) has the molecular formula C22H17BrN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126398937
Molecular FormulaC22H17BrN4O3
Molecular Weight465.31 g/mol
Exact Mass464.05
IUPAC Name(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C22H17BrN4O3/c1-13-10-15(14(2)26(13)18-5-3-4-16(23)12-18)11-19-20(28)25-22(30)27(21(19)29)17-6-8-24-9-7-17/h3-12H,1-2H3,(H,25,28,30)/b19-11+
InChIKeyZXOFHLOFHAVLBJ-YBFXNURJSA-N
XLogP3.92
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398730
1-(3-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3131063
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398421
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1021059
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124650319
5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3972854
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126251794

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126398937) is (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZXOFHLOFHAVLBJ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H17BrN4O3/c1-13-10-15(14(2)26(13)18-5-3-4-16(23)12-18)11-19-20(28)25-22(30)27(21(19)29)17-6-8-24-9-7-17/h3-12H,1-2H3,(H,25,28,30)/b19-11+.
What are the key properties of (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 465.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126398937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).