(2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C20H24N4O5S — CID 4045246

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)N2CCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C20H24N4O5S/c1-22-18(26)16(19(27)23(2)20(22)28)17(21-13-6-8-14(29-3)9-7-13)30-12-15(25)24-10-4-5-11-24/h6-9,26H,4-5,10-12H2,1-3H3/b21-17-
InChIKeyKEPZFPDMJYINFB-FXBPSFAMSA-N
MW432.50 g/mol
LogP1.23
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4045246) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4045246
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)N2CCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C20H24N4O5S/c1-22-18(26)16(19(27)23(2)20(22)28)17(21-13-6-8-14(29-3)9-7-13)30-12-15(25)24-10-4-5-11-24/h6-9,26H,4-5,10-12H2,1-3H3/b21-17-
InChIKeyKEPZFPDMJYINFB-FXBPSFAMSA-N
XLogP1.23
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-{[(4-Methoxyphenyl)amino]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2288258
5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
5-{[(4-methoxyphenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375948
1,3-dicyclohexyl-5-{[(4-methoxyphenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1379444
5-{[(4-ethoxyphenyl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3667846
5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione
CID 134923630
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
[2-(4-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4563049
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5040467
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093671
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
[2-(4-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094156

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 4045246) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCC(=O)N2CCCC2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is KEPZFPDMJYINFB-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-22-18(26)16(19(27)23(2)20(22)28)17(21-13-6-8-14(29-3)9-7-13)30-12-15(25)24-10-4-5-11-24/h6-9,26H,4-5,10-12H2,1-3H3/b21-17-.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 432.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4045246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).