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

C19H20F4N2O3Si — CID 11102020

IUPAC3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C19H20F4N2O3Si/c1-6-28-15-10-14(13(20)9-12(15)7-8-29(3,4)5)25-17(26)11-16(19(21,22)23)24(2)18(25)27/h9-11H,6H2,1-5H3
InChIKeyDMRAKJNEZWEAGK-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.32
Rot. Bonds3

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

3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11102020) has the molecular formula C19H20F4N2O3Si and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11102020
Molecular FormulaC19H20F4N2O3Si
Molecular Weight428.46 g/mol
Exact Mass428.12
IUPAC Name3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C19H20F4N2O3Si/c1-6-28-15-10-14(13(20)9-12(15)7-8-29(3,4)5)25-17(26)11-16(19(21,22)23)24(2)18(25)27/h9-11H,6H2,1-5H3
InChIKeyDMRAKJNEZWEAGK-UHFFFAOYSA-N
XLogP3.32
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.32
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-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11102020) is 3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCOc1cc(-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-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DMRAKJNEZWEAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O3Si/c1-6-28-15-10-14(13(20)9-12(15)7-8-29(3,4)5)25-17(26)11-16(19(21,22)23)24(2)18(25)27/h9-11H,6H2,1-5H3.
What are the key properties of 3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 428.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11102020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).