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

C26H25N3O3 — CID 21377514

IUPAC(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4C)C3=O)c2C)cc1
InChIInChI=1S/C26H25N3O3/c1-5-19-10-12-21(13-11-19)28-17(3)14-20(18(28)4)15-22-24(30)27-26(32)29(25(22)31)23-9-7-6-8-16(23)2/h6-15H,5H2,1-4H3,(H,27,30,32)/b22-15+
InChIKeySPZZMNIGOCCRGM-PXLXIMEGSA-N
MW427.50 g/mol
LogP4.63
Rot. Bonds4

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

(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377514) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377514
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4C)C3=O)c2C)cc1
InChIInChI=1S/C26H25N3O3/c1-5-19-10-12-21(13-11-19)28-17(3)14-20(18(28)4)15-22-24(30)27-26(32)29(25(22)31)23-9-7-6-8-16(23)2/h6-15H,5H2,1-4H3,(H,27,30,32)/b22-15+
InChIKeySPZZMNIGOCCRGM-PXLXIMEGSA-N
XLogP4.63
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.63
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': '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

4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6216391
methyl 4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124652673
5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3966779
5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3825701
(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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1366669
1-(4-ethylphenyl)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3986452
5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1331472
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248946
3-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoic acid
CID 6216393
4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126227700
(5E)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240049

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377514) is (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4C)C3=O)c2C)cc1.
What is the InChIKey of (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SPZZMNIGOCCRGM-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-5-19-10-12-21(13-11-19)28-17(3)14-20(18(28)4)15-22-24(30)27-26(32)29(25(22)31)23-9-7-6-8-16(23)2/h6-15H,5H2,1-4H3,(H,27,30,32)/b22-15+.
What are the key properties of (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 427.50 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).