3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

C22H23ClN4O4S — CID 58578952

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCSc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN4O4S/c1-22(2,18(28)29)13-27-20(30)25-19(24-16-8-10-17(32-3)11-9-16)26(21(27)31)12-14-4-6-15(23)7-5-14/h4-11H,12-13H2,1-3H3,(H,28,29)(H,24,25,30)
InChIKeyCZLXUMOXYGNOSM-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.68
Rot. Bonds8

About 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 58578952) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID58578952
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCSc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN4O4S/c1-22(2,18(28)29)13-27-20(30)25-19(24-16-8-10-17(32-3)11-9-16)26(21(27)31)12-14-4-6-15(23)7-5-14/h4-11H,12-13H2,1-3H3,(H,28,29)(H,24,25,30)
InChIKeyCZLXUMOXYGNOSM-UHFFFAOYSA-N
XLogP3.68
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295541
3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578840
3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578552
3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295478
3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295568
3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295398
3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295561
4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278392
6-(4-chloroanilino)-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578682
(3S)-4-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-3-methylsulfanylbutanoic acid
CID 175937063
(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 130278166
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 58578952) is 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CSc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is CZLXUMOXYGNOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-22(2,18(28)29)13-27-20(30)25-19(24-16-8-10-17(32-3)11-9-16)26(21(27)31)12-14-4-6-15(23)7-5-14/h4-11H,12-13H2,1-3H3,(H,28,29)(H,24,25,30).
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 474.97 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58578952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).