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

C20H22F4N2O3Si — CID 21265632

IUPAC3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C20H22F4N2O3Si/c1-6-8-29-16-11-15(14(21)10-13(16)7-9-30(3,4)5)26-18(27)12-17(20(22,23)24)25(2)19(26)28/h10-12H,6,8H2,1-5H3
InChIKeyJOUWNPQWWDBPIJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.71
Rot. Bonds4

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

3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265632) has the molecular formula C20H22F4N2O3Si and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265632
Molecular FormulaC20H22F4N2O3Si
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C20H22F4N2O3Si/c1-6-8-29-16-11-15(14(21)10-13(16)7-9-30(3,4)5)26-18(27)12-17(20(22,23)24)25(2)19(26)28/h10-12H,6,8H2,1-5H3
InChIKeyJOUWNPQWWDBPIJ-UHFFFAOYSA-N
XLogP3.71
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265632) is 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCCOc1cc(-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-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is JOUWNPQWWDBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3Si/c1-6-8-29-16-11-15(14(21)10-13(16)7-9-30(3,4)5)26-18(27)12-17(20(22,23)24)25(2)19(26)28/h10-12H,6,8H2,1-5H3.
What are the key properties of 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 442.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).