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

C20H17N5O6 — CID 55376162

IUPAC3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCOc1ccccc1-c1noc(CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)n1
InChIInChI=1S/C20H17N5O6/c1-20(12-7-9-13(10-8-12)25(28)29)18(26)24(19(27)22-20)11-16-21-17(23-31-16)14-5-3-4-6-15(14)30-2/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyKDTOEKYKZARCNG-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.62
Rot. Bonds6

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

3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 55376162) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID55376162
Molecular FormulaC20H17N5O6
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCOc1ccccc1-c1noc(CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)n1
InChIInChI=1S/C20H17N5O6/c1-20(12-7-9-13(10-8-12)25(28)29)18(26)24(19(27)22-20)11-16-21-17(23-31-16)14-5-3-4-6-15(14)30-2/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyKDTOEKYKZARCNG-UHFFFAOYSA-N
XLogP2.62
TPSA140.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 45281262
(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 92786855
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 46528612
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 43038665
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 55411798
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 47094332
(5R)-3-[(2-methoxy-5-methylphenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7627670
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione
CID 55604328
5-(3,4-dimethoxyphenyl)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094335
5-(4-fluorophenyl)-3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 24585145
5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075689
5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 43075754

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 55376162) is 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is COc1ccccc1-c1noc(CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)n1.
What is the InChIKey of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is KDTOEKYKZARCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6/c1-20(12-7-9-13(10-8-12)25(28)29)18(26)24(19(27)22-20)11-16-21-17(23-31-16)14-5-3-4-6-15(14)30-2/h3-10H,11H2,1-2H3,(H,22,27).
What are the key properties of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 423.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 55376162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).