1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C21H17F3N2O5 — CID 118063591

IUPAC1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C21H17F3N2O5/c1-12-13(4-3-5-17(12)21(22,23)24)10-26-18(27)16(19(28)29)11-25(20(26)30)14-6-8-15(31-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyWMYXGENPWOLFCF-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.08
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118063591) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118063591
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C21H17F3N2O5/c1-12-13(4-3-5-17(12)21(22,23)24)10-26-18(27)16(19(28)29)11-25(20(26)30)14-6-8-15(31-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyWMYXGENPWOLFCF-UHFFFAOYSA-N
XLogP3.08
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118063591) is 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is COc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is WMYXGENPWOLFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-12-13(4-3-5-17(12)21(22,23)24)10-26-18(27)16(19(28)29)11-25(20(26)30)14-6-8-15(31-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,28,29).
What are the key properties of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 434.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118063591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).