2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate

C23H23ClN4O4 — CID 176914278

IUPAC2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate
SMILESCCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cn1
InChIInChI=1S/C23H23ClN4O4/c1-6-22(2,3)32-19(29)18-10-9-16(13-26-18)28-21(31)27(20(30)23(28,4)5)15-8-7-14(12-25)17(24)11-15/h7-11,13H,6H2,1-5H3
InChIKeyCOKWMRHKLNYQSL-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.70
Rot. Bonds5

About 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate

2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate (PubChem CID 176914278) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate
PubChem CID176914278
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate
SMILESCCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cn1
InChIInChI=1S/C23H23ClN4O4/c1-6-22(2,3)32-19(29)18-10-9-16(13-26-18)28-21(31)27(20(30)23(28,4)5)15-8-7-14(12-25)17(24)11-15/h7-11,13H,6H2,1-5H3
InChIKeyCOKWMRHKLNYQSL-UHFFFAOYSA-N
XLogP4.70
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
CID 176914307
2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
CID 176914279
2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
CID 176914282
2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 11496454
N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 148894321
methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate
CID 175975915
2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 50915198
2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
CID 11613666
4-[4,4-dimethyl-2,5-dioxo-3-(4-pyridin-4-ylphenyl)imidazolidin-1-yl]-2-methylbenzonitrile
CID 118179040
2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate
CID 58553138

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate (CID 176914278) is 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate is CCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cn1.
What is the InChIKey of 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate?
The InChIKey is COKWMRHKLNYQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-6-22(2,3)32-19(29)18-10-9-16(13-26-18)28-21(31)27(20(30)23(28,4)5)15-8-7-14(12-25)17(24)11-15/h7-11,13H,6H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate?
2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 176914278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).