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

C21H23N3O3 — CID 126126721

IUPAC(5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1C
InChIInChI=1S/C21H23N3O3/c1-6-23-14(4)10-16(15(23)5)11-18-19(25)22-21(27)24(20(18)26)17-8-7-12(2)13(3)9-17/h7-11H,6H2,1-5H3,(H,22,25,27)/b18-11+
InChIKeyVOFXMEYHCOJRJD-WOJGMQOQSA-N
MW365.43 g/mol
LogP3.41
Rot. Bonds3

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

(5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126126721) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126126721
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1C
InChIInChI=1S/C21H23N3O3/c1-6-23-14(4)10-16(15(23)5)11-18-19(25)22-21(27)24(20(18)26)17-8-7-12(2)13(3)9-17/h7-11H,6H2,1-5H3,(H,22,25,27)/b18-11+
InChIKeyVOFXMEYHCOJRJD-WOJGMQOQSA-N
XLogP3.41
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1383252
(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538527
(5E)-5-[(2-bromophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2276090
1-(4-bromo-3-methylphenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1347447
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2937453
1-(3,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6833645
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
(5E)-3-(4-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 838584

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126126721) is (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1C.
What is the InChIKey of (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VOFXMEYHCOJRJD-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-6-23-14(4)10-16(15(23)5)11-18-19(25)22-21(27)24(20(18)26)17-8-7-12(2)13(3)9-17/h7-11H,6H2,1-5H3,(H,22,25,27)/b18-11+.
What are the key properties of (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 365.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126126721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).