3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid

C22H20F2N2O6 — CID 118064744

IUPAC3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)F)c3C)c2=O)cc1OC
InChIInChI=1S/C22H20F2N2O6/c1-12-13(5-4-6-15(12)19(23)24)10-26-20(27)16(21(28)29)11-25(22(26)30)14-7-8-17(31-2)18(9-14)32-3/h4-9,11,19H,10H2,1-3H3,(H,28,29)
InChIKeyUHMCJOBNYNYSSX-UHFFFAOYSA-N
MW446.41 g/mol
LogP3.01
Rot. Bonds7

About 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid

3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118064744) has the molecular formula C22H20F2N2O6 and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118064744
Molecular FormulaC22H20F2N2O6
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)F)c3C)c2=O)cc1OC
InChIInChI=1S/C22H20F2N2O6/c1-12-13(5-4-6-15(12)19(23)24)10-26-20(27)16(21(28)29)11-25(22(26)30)14-7-8-17(31-2)18(9-14)32-3/h4-9,11,19H,10H2,1-3H3,(H,28,29)
InChIKeyUHMCJOBNYNYSSX-UHFFFAOYSA-N
XLogP3.01
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118065557
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 90021359
1-[3-hydroxy-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091940
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid
CID 118092090
3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 163880786
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 90013982
[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118065291
1-(3,4-dimethoxyphenyl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139890801
[1-(2-carbamoyl-1-methylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90023226
ethyl 1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 123872939
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118092091

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 118064744) is 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid is COc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)F)c3C)c2=O)cc1OC.
What is the InChIKey of 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is UHMCJOBNYNYSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O6/c1-12-13(5-4-6-15(12)19(23)24)10-26-20(27)16(21(28)29)11-25(22(26)30)14-7-8-17(31-2)18(9-14)32-3/h4-9,11,19H,10H2,1-3H3,(H,28,29).
What are the key properties of 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 446.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118064744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).