3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C18H18F4N2O3Si — CID 21265638

IUPAC3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C18H18F4N2O3Si/c1-23-15(18(20,21)22)10-16(25)24(17(23)26)13-9-14(27-2)11(8-12(13)19)6-7-28(3,4)5/h8-10H,1-5H3
InChIKeyHQIZUPXWOQYGIQ-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.93
Rot. Bonds2

About 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265638) has the molecular formula C18H18F4N2O3Si and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265638
Molecular FormulaC18H18F4N2O3Si
Molecular Weight414.43 g/mol
Exact Mass414.10
IUPAC Name3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C18H18F4N2O3Si/c1-23-15(18(20,21)22)10-16(25)24(17(23)26)13-9-14(27-2)11(8-12(13)19)6-7-28(3,4)5/h8-10H,1-5H3
InChIKeyHQIZUPXWOQYGIQ-UHFFFAOYSA-N
XLogP2.93
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.93
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-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
5-fluoro-2-(2-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 23380313
3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265543
2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 21265530
3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134115794
3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70219892
5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 91226668
3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265589
5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15389859
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
methyl 3-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-4-methoxypyridine-2-carboxylate
CID 154340700

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265638) is 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C.
What is the InChIKey of 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is HQIZUPXWOQYGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3Si/c1-23-15(18(20,21)22)10-16(25)24(17(23)26)13-9-14(27-2)11(8-12(13)19)6-7-28(3,4)5/h8-10H,1-5H3.
What are the key properties of 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 414.43 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).