[2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C24H26N4O5S — CID 4024431

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2c(C)cccc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-14-7-6-8-15(2)20(14)26-18(29)13-34-21(25-16-9-11-17(33-5)12-10-16)19-22(30)27(3)24(32)28(4)23(19)31/h6-12,30H,13H2,1-5H3,(H,26,29)/b25-21-
InChIKeyJIUNNYUWOQUHCC-DAFNUICNSA-N
MW482.56 g/mol
LogP2.87
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4024431) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4024431
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2c(C)cccc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-14-7-6-8-15(2)20(14)26-18(29)13-34-21(25-16-9-11-17(33-5)12-10-16)19-22(30)27(3)24(32)28(4)23(19)31/h6-12,30H,13H2,1-5H3,(H,26,29)/b25-21-
InChIKeyJIUNNYUWOQUHCC-DAFNUICNSA-N
XLogP2.87
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4109910
CID 4109910
2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24979253
N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
CID 25102433
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 7588026
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981776
N-(2,5-dimethylphenyl)-2-((4-(4-methoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 7246398
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24983128
2-{[4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}-N-(2-methylphenyl)acetamide
CID 135421755
2-((5-ethyl-4-hydroxy-6-oxo-1-(o-tolyl)-1,6-dihydropyrimidin-2-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 135431177
N-(4-Ethoxyphenyl)-2-{1'H-spiro[cyclopentane-1,2'-quinazoline]sulfanyl}acetamide
CID 20927438
Pyrimidine-2,4,6(1H,3H,5H)-trione, 1-(4-methoxyphenyl)-5-(2-methylphenylaminomethylene)-
CID 631709
3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide
CID 4139676

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 4024431) is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCC(=O)Nc2c(C)cccc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is JIUNNYUWOQUHCC-DAFNUICNSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-14-7-6-8-15(2)20(14)26-18(29)13-34-21(25-16-9-11-17(33-5)12-10-16)19-22(30)27(3)24(32)28(4)23(19)31/h6-12,30H,13H2,1-5H3,(H,26,29)/b25-21-.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 482.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4024431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).