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

C24H26N4O5S — CID 3485129

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(NC(=O)CS/C(=N\c2ccc(C)c(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-14-6-7-17(12-15(14)2)26-21(20-22(30)27(3)24(32)28(4)23(20)31)34-13-19(29)25-16-8-10-18(33-5)11-9-16/h6-12,30H,13H2,1-5H3,(H,25,29)/b26-21-
InChIKeyDVQFOAGQPAOCND-QLYXXIJNSA-N
MW482.56 g/mol
LogP2.87
Rot. Bonds6

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

[2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3485129) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3485129
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(NC(=O)CS/C(=N\c2ccc(C)c(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-14-6-7-17(12-15(14)2)26-21(20-22(30)27(3)24(32)28(4)23(20)31)34-13-19(29)25-16-8-10-18(33-5)11-9-16/h6-12,30H,13H2,1-5H3,(H,25,29)/b26-21-
InChIKeyDVQFOAGQPAOCND-QLYXXIJNSA-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'}

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Related Compounds

(5Z)-3-(3,4-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1399126
2-{[5-butyl-1-(3,4-dimethylphenyl)-6-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135398989
(5Z)-5-{[(4-methoxyphenyl)amino]methylidene}-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244543
(5E)-5-[1-(2,3-dihydro-1H-inden-5-ylamino)propylidene]-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 4594643
(5E)-5-[1-(2,3-dihydro-1H-inden-5-ylamino)ethylidene]-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 4919624
1-(3,4-dimethylphenyl)-5-{[2-(4-methoxyphenyl)hydrazino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 135521530
(2Z)-2-[(3,4-dimethylphenyl)imino]-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140582
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981776
2-((1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 2980526
(2E)-2-[(3,4-dimethylphenyl)imino]-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4548625
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24983128
1-(3,4-Dimethylphenyl)-5-[[(4-methoxyphenyl)hydrazo]methylidene]-1,3-diazinane-2,4,6-trione
CID 1226970

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3485129) is [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(NC(=O)CS/C(=N\c2ccc(C)c(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is DVQFOAGQPAOCND-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-14-6-7-17(12-15(14)2)26-21(20-22(30)27(3)24(32)28(4)23(20)31)34-13-19(29)25-16-8-10-18(33-5)11-9-16/h6-12,30H,13H2,1-5H3,(H,25,29)/b26-21-.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-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-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).