[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate

C17H11F5N2O5 — CID 19026903

IUPAC[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc(F)c2o1
InChIInChI=1S/C17H11F5N2O5/c1-7(25)28-6-8-3-9-14(10(18)4-11(19)15(9)29-8)24-13(26)5-12(17(20,21)22)23(2)16(24)27/h3-5H,6H2,1-2H3
InChIKeyCGQHZOUYOCPSAY-UHFFFAOYSA-N
MW418.27 g/mol
LogP2.64
Rot. Bonds3

About [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate

[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate (PubChem CID 19026903) has the molecular formula C17H11F5N2O5 and a molecular weight of 418.27 g/mol. Its IUPAC name is [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate.

Molecular Properties

Compound Name[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate
PubChem CID19026903
Molecular FormulaC17H11F5N2O5
Molecular Weight418.27 g/mol
Exact Mass418.06
IUPAC Name[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc(F)c2o1
InChIInChI=1S/C17H11F5N2O5/c1-7(25)28-6-8-3-9-14(10(18)4-11(19)15(9)29-8)24-13(26)5-12(17(20,21)22)23(2)16(24)27/h3-5H,6H2,1-2H3
InChIKeyCGQHZOUYOCPSAY-UHFFFAOYSA-N
XLogP2.64
TPSA83.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
CID 21252168
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70219892
3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134107140
N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
CID 134102624
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate
CID 19702769
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate
CID 70139778

Frequently Asked Questions

What is the IUPAC name of [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate?
The IUPAC name of [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate (CID 19026903) is [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate.
What is the SMILES notation for [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate?
The canonical SMILES for [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate is CC(=O)OCc1cc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc(F)c2o1.
What is the InChIKey of [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate?
The InChIKey is CGQHZOUYOCPSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O5/c1-7(25)28-6-8-3-9-14(10(18)4-11(19)15(9)29-8)24-13(26)5-12(17(20,21)22)23(2)16(24)27/h3-5H,6H2,1-2H3.
What are the key properties of [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate?
[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate has a molecular weight of 418.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate is sourced from PubChem (CID 19026903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).