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

C25H23N3O4 — CID 50856926

IUPAC(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(C)n2-c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H23N3O4/c1-4-17-7-5-6-8-22(17)28-24(30)21(23(29)26-25(28)31)15-19-10-9-16(2)27(19)18-11-13-20(32-3)14-12-18/h5-15H,4H2,1-3H3,(H,26,29,31)/b21-15+
InChIKeyLONZOBBDGNQTBW-RCCKNPSSSA-N
MW429.48 g/mol
LogP4.02
Rot. Bonds5

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

(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50856926) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50856926
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(C)n2-c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H23N3O4/c1-4-17-7-5-6-8-22(17)28-24(30)21(23(29)26-25(28)31)15-19-10-9-16(2)27(19)18-11-13-20(32-3)14-12-18/h5-15H,4H2,1-3H3,(H,26,29,31)/b21-15+
InChIKeyLONZOBBDGNQTBW-RCCKNPSSSA-N
XLogP4.02
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(4-methoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856346
(5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856201
1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73264448
(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856347
(5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856209
(5E)-1-(3-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856337
1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50856865
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1366669
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2201874
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1207501
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1353230

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 50856926) is (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(C)n2-c2ccc(OC)cc2)C1=O.
What is the InChIKey of (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LONZOBBDGNQTBW-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-4-17-7-5-6-8-22(17)28-24(30)21(23(29)26-25(28)31)15-19-10-9-16(2)27(19)18-11-13-20(32-3)14-12-18/h5-15H,4H2,1-3H3,(H,26,29,31)/b21-15+.
What are the key properties of (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 429.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50856926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).