(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C25H23N3O3 — CID 2300967

IUPAC(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c1C
InChIInChI=1S/C25H23N3O3/c1-16-9-7-8-12-22(16)28-17(2)13-20(18(28)3)14-21-23(29)26-25(31)27(24(21)30)15-19-10-5-4-6-11-19/h4-14H,15H2,1-3H3,(H,26,29,31)/b21-14+
InChIKeyFBKRNUIZZDRCFZ-KGENOOAVSA-N
MW413.48 g/mol
LogP4.06
Rot. Bonds4

About (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2300967) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2300967
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c1C
InChIInChI=1S/C25H23N3O3/c1-16-9-7-8-12-22(16)28-17(2)13-20(18(28)3)14-21-23(29)26-25(31)27(24(21)30)15-19-10-5-4-6-11-19/h4-14H,15H2,1-3H3,(H,26,29,31)/b21-14+
InChIKeyFBKRNUIZZDRCFZ-KGENOOAVSA-N
XLogP4.06
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.06
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

(5E)-1-benzyl-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126156167
1-benzyl-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1400158
(5E)-1-benzyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6270491
5-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 1006510
5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 3597856
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 2291421
(5Z)-1-benzyl-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6514803
5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1322240
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 1399560
(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377514
(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188195

Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2300967) is (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c1C.
What is the InChIKey of (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FBKRNUIZZDRCFZ-KGENOOAVSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-9-7-8-12-22(16)28-17(2)13-20(18(28)3)14-21-23(29)26-25(31)27(24(21)30)15-19-10-5-4-6-11-19/h4-14H,15H2,1-3H3,(H,26,29,31)/b21-14+.
What are the key properties of (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 413.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2300967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).