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

C25H28N4O5S — CID 3917712

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1cccc(C)c1NC(=O)CS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C25H28N4O5S/c1-6-16-9-7-8-15(2)21(16)27-19(30)14-35-22(26-17-10-12-18(34-5)13-11-17)20-23(31)28(3)25(33)29(4)24(20)32/h7-13,31H,6,14H2,1-5H3,(H,27,30)/b26-22-
InChIKeyKUKBPDQFOPLFJF-ROMGYVFFSA-N
MW496.59 g/mol
LogP3.12
Rot. Bonds7

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

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3917712) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3917712
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1cccc(C)c1NC(=O)CS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C25H28N4O5S/c1-6-16-9-7-8-15(2)21(16)27-19(30)14-35-22(26-17-10-12-18(34-5)13-11-17)20-23(31)28(3)25(33)29(4)24(20)32/h7-13,31H,6,14H2,1-5H3,(H,27,30)/b26-22-
InChIKeyKUKBPDQFOPLFJF-ROMGYVFFSA-N
XLogP3.12
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 ≤ 53.12
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

5-(1H-Indol-3-ylmethylene)-1-(4-methoxy-phenyl)-pyrimidine-2,4,6-trione
CID 135420646
2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24979253
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
5-[(1H-Indol-3-YL)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380851
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
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
[2-(2-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4313664
3-amino-2-N-(4-fluorophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-methylphenyl)-2H-thiophene-2,4-dicarboxamide
CID 4400909

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3917712) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1cccc(C)c1NC(=O)CS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is KUKBPDQFOPLFJF-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-6-16-9-7-8-15(2)21(16)27-19(30)14-35-22(26-17-10-12-18(34-5)13-11-17)20-23(31)28(3)25(33)29(4)24(20)32/h7-13,31H,6,14H2,1-5H3,(H,27,30)/b26-22-.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 496.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3917712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).