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

C24H23ClN6O6 — CID 121295568

IUPAC3-[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
SMILESCc1nc(Oc2ccc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2)no1
InChIInChI=1S/C24H23ClN6O6/c1-14-26-21(29-37-14)36-18-10-8-17(9-11-18)27-20-28-22(34)31(13-24(2,3)19(32)33)23(35)30(20)12-15-4-6-16(25)7-5-15/h4-11H,12-13H2,1-3H3,(H,32,33)(H,27,28,34)
InChIKeyUJLMUALVXSNBRM-UHFFFAOYSA-N
MW526.94 g/mol
LogP3.44
Rot. Bonds9

About 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

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 (PubChem CID 121295568) has the molecular formula C24H23ClN6O6 and a molecular weight of 526.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID121295568
Molecular FormulaC24H23ClN6O6
Molecular Weight526.94 g/mol
Exact Mass526.14
IUPAC Name3-[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
SMILESCc1nc(Oc2ccc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2)no1
InChIInChI=1S/C24H23ClN6O6/c1-14-26-21(29-37-14)36-18-10-8-17(9-11-18)27-20-28-22(34)31(13-24(2,3)19(32)33)23(35)30(20)12-15-4-6-16(25)7-5-15/h4-11H,12-13H2,1-3H3,(H,32,33)(H,27,28,34)
InChIKeyUJLMUALVXSNBRM-UHFFFAOYSA-N
XLogP3.44
TPSA154.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.94
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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]-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-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578952
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-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578552
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
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
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
1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
CID 159389633
methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
CID 144757211
N-[4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 130279147
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(Oc2ccc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2)no1.
What is the InChIKey of 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?
The InChIKey is UJLMUALVXSNBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O6/c1-14-26-21(29-37-14)36-18-10-8-17(9-11-18)27-20-28-22(34)31(13-24(2,3)19(32)33)23(35)30(20)12-15-4-6-16(25)7-5-15/h4-11H,12-13H2,1-3H3,(H,32,33)(H,27,28,34).
What are the key properties of 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?
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 has a molecular weight of 526.94 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121295568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).