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

C25H28N4O5S — CID 3560171

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2c(C)cccc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-6-34-18-12-10-17(11-13-18)26-22(20-23(31)28(4)25(33)29(5)24(20)32)35-14-19(30)27-21-15(2)8-7-9-16(21)3/h7-13,31H,6,14H2,1-5H3,(H,27,30)/b26-22-
InChIKeyYHAQLEWENCICKD-ROMGYVFFSA-N
MW496.59 g/mol
LogP3.26
Rot. Bonds7

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

[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3560171) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3560171
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2c(C)cccc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-6-34-18-12-10-17(11-13-18)26-22(20-23(31)28(4)25(33)29(5)24(20)32)35-14-19(30)27-21-15(2)8-7-9-16(21)3/h7-13,31H,6,14H2,1-5H3,(H,27,30)/b26-22-
InChIKeyYHAQLEWENCICKD-ROMGYVFFSA-N
XLogP3.26
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.26
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'}

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Related Compounds

(5Z)-3-(3,5-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3823792
2-((4-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(3-methoxybenzyl)acetamide
CID 18579519
2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24979253
2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7386605
2-((4-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-phenethylacetamide
CID 7386602
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981776
(5E)-1-(4-ethoxyphenyl)-5-(1H-indol-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135477979
N-(2,4-dimethylphenyl)-2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155326
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24983128
1-(4-Ethoxyphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 3110323
N-(4-ethoxyphenyl)-2-((1-(2-hydroxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18588234
N-(4-Ethoxyphenyl)-2-{1'H-spiro[cyclopentane-1,2'-quinazoline]sulfanyl}acetamide
CID 20927438

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3560171) is [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/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] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is YHAQLEWENCICKD-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-6-34-18-12-10-17(11-13-18)26-22(20-23(31)28(4)25(33)29(5)24(20)32)35-14-19(30)27-21-15(2)8-7-9-16(21)3/h7-13,31H,6,14H2,1-5H3,(H,27,30)/b26-22-.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 496.59 g/mol, XLogP of 3.26, 7 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] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3560171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).