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

C23H20F3N3O6 — CID 118065114

IUPAC1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOC(=O)N(C)c1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C23H20F3N3O6/c1-13-14(5-4-6-18(13)23(24,25)26)11-29-19(30)17(20(31)32)12-28(21(29)33)16-9-7-15(8-10-16)27(2)22(34)35-3/h4-10,12H,11H2,1-3H3,(H,31,32)
InChIKeyGSUYXEGWXVTZOY-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.28
Rot. Bonds5

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

1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118065114) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118065114
Molecular FormulaC23H20F3N3O6
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOC(=O)N(C)c1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C23H20F3N3O6/c1-13-14(5-4-6-18(13)23(24,25)26)11-29-19(30)17(20(31)32)12-28(21(29)33)16-9-7-15(8-10-16)27(2)22(34)35-3/h4-10,12H,11H2,1-3H3,(H,31,32)
InChIKeyGSUYXEGWXVTZOY-UHFFFAOYSA-N
XLogP3.28
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118065114) is 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is COC(=O)N(C)c1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1.
What is the InChIKey of 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is GSUYXEGWXVTZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c1-13-14(5-4-6-18(13)23(24,25)26)11-29-19(30)17(20(31)32)12-28(21(29)33)16-9-7-15(8-10-16)27(2)22(34)35-3/h4-10,12H,11H2,1-3H3,(H,31,32).
What are the key properties of 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 491.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118065114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).