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

C25H28N4O5S — CID 3265153

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(NC(=O)CS/C(=N\c2ccc(C)c(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-6-34-19-11-9-17(10-12-19)26-20(30)14-35-22(27-18-8-7-15(2)16(3)13-18)21-23(31)28(4)25(33)29(5)24(21)32/h7-13,31H,6,14H2,1-5H3,(H,26,30)/b27-22-
InChIKeyGWCIHWHIBXPSHQ-QYQHSDTDSA-N
MW496.59 g/mol
LogP3.26
Rot. Bonds7

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

[2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3265153) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3265153
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(NC(=O)CS/C(=N\c2ccc(C)c(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-6-34-19-11-9-17(10-12-19)26-20(30)14-35-22(27-18-8-7-15(2)16(3)13-18)21-23(31)28(4)25(33)29(5)24(21)32/h7-13,31H,6,14H2,1-5H3,(H,26,30)/b27-22-
InChIKeyGWCIHWHIBXPSHQ-QYQHSDTDSA-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-(3,4-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
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
(2Z)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3762773
2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7386616
(2Z)-2-[(3,4-dimethylphenyl)imino]-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3140603
N-(4-ethoxyphenyl)-2-((1-(2-hydroxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18588234
[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-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093637

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3265153) is [2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(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-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GWCIHWHIBXPSHQ-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-6-34-19-11-9-17(10-12-19)26-20(30)14-35-22(27-18-8-7-15(2)16(3)13-18)21-23(31)28(4)25(33)29(5)24(21)32/h7-13,31H,6,14H2,1-5H3,(H,26,30)/b27-22-.
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-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-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3265153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).