5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

C20H22N4O4 — CID 11660936

IUPAC5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c1-13(2)16-6-5-15(11-17(16)24(27)28)23-18(25)20(3,4)22(19(23)26)12-14-7-9-21-10-8-14/h5-11,13H,12H2,1-4H3
InChIKeyATZQRCMRPQRIHD-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.86
Rot. Bonds5

About 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione (PubChem CID 11660936) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
PubChem CID11660936
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c1-13(2)16-6-5-15(11-17(16)24(27)28)23-18(25)20(3,4)22(19(23)26)12-14-7-9-21-10-8-14/h5-11,13H,12H2,1-4H3
InChIKeyATZQRCMRPQRIHD-UHFFFAOYSA-N
XLogP3.86
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(2-methyl-5-nitrophenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 16094682
N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide chloride
CID 18778074
2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 156772969
2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-pyridin-3-ylacetamide
CID 156772970
2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 156772992
N-(tert-butylcarbamoyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
CID 2480168
N-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)propanamide
CID 3128678
1-Ethyl-3-(2-methyl-5-pyridin-3-ylphenyl)imidazolidine-2,4-dione
CID 137977948
2-(tert-butylamino)-N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]acetamide;2,2,2-trifluoroacetic acid
CID 11505181
2-(dimethylamino)-N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]acetamide;2,2,2-trifluoroacetic acid
CID 11519638
2-(cyclopentylamino)-N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]acetamide;2,2,2-trifluoroacetic acid
CID 11541638
N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-piperidin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 11599628

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione (CID 11660936) is 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione is CC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is ATZQRCMRPQRIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13(2)16-6-5-15(11-17(16)24(27)28)23-18(25)20(3,4)22(19(23)26)12-14-7-9-21-10-8-14/h5-11,13H,12H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 382.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(3-nitro-4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 11660936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).