[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

C21H19FN2O7 — CID 118065557

IUPAC[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCOc1ccc(-n2cc(OC(=O)O)c(=O)n(Cc3cccc(F)c3C)c2=O)cc1OC
InChIInChI=1S/C21H19FN2O7/c1-12-13(5-4-6-15(12)22)10-24-19(25)18(31-21(27)28)11-23(20(24)26)14-7-8-16(29-2)17(9-14)30-3/h4-9,11H,10H2,1-3H3,(H,27,28)
InChIKeyDADPXWQPUUSRGM-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.57
Rot. Bonds6

About [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 118065557) has the molecular formula C21H19FN2O7 and a molecular weight of 430.39 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
PubChem CID118065557
Molecular FormulaC21H19FN2O7
Molecular Weight430.39 g/mol
Exact Mass430.12
IUPAC Name[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCOc1ccc(-n2cc(OC(=O)O)c(=O)n(Cc3cccc(F)c3C)c2=O)cc1OC
InChIInChI=1S/C21H19FN2O7/c1-12-13(5-4-6-15(12)22)10-24-19(25)18(31-21(27)28)11-23(20(24)26)14-7-8-16(29-2)17(9-14)30-3/h4-9,11H,10H2,1-3H3,(H,27,28)
InChIKeyDADPXWQPUUSRGM-UHFFFAOYSA-N
XLogP2.57
TPSA108.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118064744
[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118065291
[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90021361
[1-(2-carbamoyl-1-methylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90023226
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 121248518
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate
CID 121248542
[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118064705
[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90013458
[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
CID 118064912
[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90033887
[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118063539
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (CID 118065557) is [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is COc1ccc(-n2cc(OC(=O)O)c(=O)n(Cc3cccc(F)c3C)c2=O)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The InChIKey is DADPXWQPUUSRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O7/c1-12-13(5-4-6-15(12)22)10-24-19(25)18(31-21(27)28)11-23(20(24)26)14-7-8-16(29-2)17(9-14)30-3/h4-9,11H,10H2,1-3H3,(H,27,28).
What are the key properties of [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 430.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118065557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).