5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione

C20H17N5O5 — CID 43075689

IUPAC5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCc1ccc(-c2noc(CN3C(=O)NC(C)(c4cccc([N+](=O)[O-])c4)C3=O)n2)cc1
InChIInChI=1S/C20H17N5O5/c1-12-6-8-13(9-7-12)17-21-16(30-23-17)11-24-18(26)20(2,22-19(24)27)14-4-3-5-15(10-14)25(28)29/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyCJXIRVUUCSZHHY-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.92
Rot. Bonds5

About 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione

5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 43075689) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
PubChem CID43075689
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCc1ccc(-c2noc(CN3C(=O)NC(C)(c4cccc([N+](=O)[O-])c4)C3=O)n2)cc1
InChIInChI=1S/C20H17N5O5/c1-12-6-8-13(9-7-12)17-21-16(30-23-17)11-24-18(26)20(2,22-19(24)27)14-4-3-5-15(10-14)25(28)29/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyCJXIRVUUCSZHHY-UHFFFAOYSA-N
XLogP2.92
TPSA131.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075788
5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 43075754
3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 39061235
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione
CID 55604328
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 47094332
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46484776
(5R)-5-methyl-5-(4-methylphenyl)-3-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 40790671
5-methyl-5-(4-methylphenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 17445557
5-(3,4-difluorophenyl)-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 18100275
5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
CID 86992192
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 47037844
5-(3,4-dimethoxyphenyl)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094335

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione (CID 43075689) is 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione is Cc1ccc(-c2noc(CN3C(=O)NC(C)(c4cccc([N+](=O)[O-])c4)C3=O)n2)cc1.
What is the InChIKey of 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is CJXIRVUUCSZHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-12-6-8-13(9-7-12)17-21-16(30-23-17)11-24-18(26)20(2,22-19(24)27)14-4-3-5-15(10-14)25(28)29/h3-10H,11H2,1-2H3,(H,22,27).
What are the key properties of 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione?
5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 407.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 43075689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).