3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C20H18F4N2O3Si — CID 70219892

IUPAC3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc(C#C[Si](C)(C)C)c2o1
InChIInChI=1S/C20H18F4N2O3Si/c1-11-8-13-17(14(21)9-12(18(13)29-11)6-7-30(3,4)5)26-16(27)10-15(20(22,23)24)25(2)19(26)28/h8-10H,1-5H3
InChIKeyLRZGAXPQCJGLKH-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.98
Rot. Bonds1

About 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 70219892) has the molecular formula C20H18F4N2O3Si and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID70219892
Molecular FormulaC20H18F4N2O3Si
Molecular Weight438.45 g/mol
Exact Mass438.10
IUPAC Name3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc(C#C[Si](C)(C)C)c2o1
InChIInChI=1S/C20H18F4N2O3Si/c1-11-8-13-17(14(21)9-12(18(13)29-11)6-7-30(3,4)5)26-16(27)10-15(20(22,23)24)25(2)19(26)28/h8-10H,1-5H3
InChIKeyLRZGAXPQCJGLKH-UHFFFAOYSA-N
XLogP3.98
TPSA57.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265638
3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134115794
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265543
3-(4-chloro-2-methyl-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 23289190
[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate
CID 19026903
3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
CID 21252168
N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide
CID 18916393
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70220600
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 70219892) is 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1cc2c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc(C#C[Si](C)(C)C)c2o1.
What is the InChIKey of 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is LRZGAXPQCJGLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3Si/c1-11-8-13-17(14(21)9-12(18(13)29-11)6-7-30(3,4)5)26-16(27)10-15(20(22,23)24)25(2)19(26)28/h8-10H,1-5H3.
What are the key properties of 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 438.45 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 70219892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).