(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C22H18N4O3 — CID 126251794

IUPAC(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccn1
InChIInChI=1S/C22H18N4O3/c1-14-12-16(15(2)25(14)19-10-6-7-11-23-19)13-18-20(27)24-22(29)26(21(18)28)17-8-4-3-5-9-17/h3-13H,1-2H3,(H,24,27,29)/b18-13+
InChIKeyWNXWLZBCGOYWJG-QGOAFFKASA-N
MW386.41 g/mol
LogP3.16
Rot. Bonds3

About (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126251794) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID126251794
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccn1
InChIInChI=1S/C22H18N4O3/c1-14-12-16(15(2)25(14)19-10-6-7-11-23-19)13-18-20(27)24-22(29)26(21(18)28)17-8-4-3-5-9-17/h3-13H,1-2H3,(H,24,27,29)/b18-13+
InChIKeyWNXWLZBCGOYWJG-QGOAFFKASA-N
XLogP3.16
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.16
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

5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242435
4-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3337404
1-(3,5-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329383
5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237109
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1207501
5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3972854
(5E)-1-(3-chloro-4-methylphenyl)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126235258
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126239318
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 126251794) is (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccn1.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WNXWLZBCGOYWJG-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-12-16(15(2)25(14)19-10-6-7-11-23-19)13-18-20(27)24-22(29)26(21(18)28)17-8-4-3-5-9-17/h3-13H,1-2H3,(H,24,27,29)/b18-13+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 386.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126251794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).