(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C21H20N4O6S — CID 137093808

IUPAC(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCc2ccc([N+](=O)[O-])cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H20N4O6S/c1-23-19(26)17(20(27)24(2)21(23)28)18(22-14-6-10-16(31-3)11-7-14)32-12-13-4-8-15(9-5-13)25(29)30/h4-11,26H,12H2,1-3H3/b22-18-
InChIKeyXTQBXAIVZKQTOM-PYCFMQQDSA-N
MW456.48 g/mol
LogP2.72
Rot. Bonds6

About (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093808) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093808
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCc2ccc([N+](=O)[O-])cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H20N4O6S/c1-23-19(26)17(20(27)24(2)21(23)28)18(22-14-6-10-16(31-3)11-7-14)32-12-13-4-8-15(9-5-13)25(29)30/h4-11,26H,12H2,1-3H3/b22-18-
InChIKeyXTQBXAIVZKQTOM-PYCFMQQDSA-N
XLogP2.72
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373681
benzyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5000028
propyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3917086
6-hydroxy-5-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 135570253
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093698
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094177
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094143
ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899014
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093951
[2-(3-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3975229
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
6-hydroxy-1,3-dimethyl-5-[(4-nitrophenyl)diazenyl]pyrimidine-2,4-dione
CID 535986

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093808) is (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCc2ccc([N+](=O)[O-])cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is XTQBXAIVZKQTOM-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-23-19(26)17(20(27)24(2)21(23)28)18(22-14-6-10-16(31-3)11-7-14)32-12-13-4-8-15(9-5-13)25(29)30/h4-11,26H,12H2,1-3H3/b22-18-.
What are the key properties of (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 456.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).