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

C24H26N4O5S — CID 3373681

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(CNC(=O)CS/C(=N\c2ccc(C)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-15-5-9-17(10-6-15)26-21(20-22(30)27(2)24(32)28(3)23(20)31)34-14-19(29)25-13-16-7-11-18(33-4)12-8-16/h5-12,30H,13-14H2,1-4H3,(H,25,29)/b26-21-
InChIKeySWHOKCXXLUBTKD-QLYXXIJNSA-N
MW482.56 g/mol
LogP2.23
Rot. Bonds7

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

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3373681) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3373681
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(CNC(=O)CS/C(=N\c2ccc(C)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H26N4O5S/c1-15-5-9-17(10-6-15)26-21(20-22(30)27(2)24(32)28(3)23(20)31)34-14-19(29)25-13-16-7-11-18(33-4)12-8-16/h5-12,30H,13-14H2,1-4H3,(H,25,29)/b26-21-
InChIKeySWHOKCXXLUBTKD-QLYXXIJNSA-N
XLogP2.23
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.23
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

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3903828
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3533200
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094177
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093698
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3922664
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094143
[2-(2-ethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094097
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093951
(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093808
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168226
(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094341
[2-(3,4-dimethylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3958147

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 3373681) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(CNC(=O)CS/C(=N\c2ccc(C)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is SWHOKCXXLUBTKD-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-15-5-9-17(10-6-15)26-21(20-22(30)27(2)24(32)28(3)23(20)31)34-14-19(29)25-13-16-7-11-18(33-4)12-8-16/h5-12,30H,13-14H2,1-4H3,(H,25,29)/b26-21-.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 482.56 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3373681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).