5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

C26H24N4O5 — CID 1331472

IUPAC5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)c([N+](=O)[O-])c4)c3C)C2=O)cc1
InChIInChI=1S/C26H24N4O5/c1-5-18-7-10-20(11-8-18)29-25(32)22(24(31)27-26(29)33)13-19-12-16(3)28(17(19)4)21-9-6-15(2)23(14-21)30(34)35/h6-14H,5H2,1-4H3,(H,27,31,33)
InChIKeyQUQOSPGGXGTUHV-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.54
Rot. Bonds5

About 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1331472) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1331472
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)c([N+](=O)[O-])c4)c3C)C2=O)cc1
InChIInChI=1S/C26H24N4O5/c1-5-18-7-10-20(11-8-18)29-25(32)22(24(31)27-26(29)33)13-19-12-16(3)28(17(19)4)21-9-6-15(2)23(14-21)30(34)35/h6-14H,5H2,1-4H3,(H,27,31,33)
InChIKeyQUQOSPGGXGTUHV-UHFFFAOYSA-N
XLogP4.54
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377514
5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3966779
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126385505
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5345595
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1120637
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1109660
5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3825701
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1383252
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3972854
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1207501

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 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) is 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)c([N+](=O)[O-])c4)c3C)C2=O)cc1.
What is the InChIKey of 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QUQOSPGGXGTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-5-18-7-10-20(11-8-18)29-25(32)22(24(31)27-26(29)33)13-19-12-16(3)28(17(19)4)21-9-6-15(2)23(14-21)30(34)35/h6-14H,5H2,1-4H3,(H,27,31,33).
What are the key properties of 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 472.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1331472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).