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

C17H15F5N2O2Si — CID 134115794

IUPAC3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#C[Si](C)(C)C)c(F)c2)c1=O
InChIInChI=1S/C17H15F5N2O2Si/c1-23-14(17(20,21)22)9-15(25)24(16(23)26)10-7-12(18)11(13(19)8-10)5-6-27(2,3)4/h7-9H,1-4H3
InChIKeyDPNRHKRUAPMEMM-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.06
Rot. Bonds1

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

3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 134115794) has the molecular formula C17H15F5N2O2Si and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID134115794
Molecular FormulaC17H15F5N2O2Si
Molecular Weight402.40 g/mol
Exact Mass402.08
IUPAC Name3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#C[Si](C)(C)C)c(F)c2)c1=O
InChIInChI=1S/C17H15F5N2O2Si/c1-23-14(17(20,21)22)9-15(25)24(16(23)26)10-7-12(18)11(13(19)8-10)5-6-27(2,3)4/h7-9H,1-4H3
InChIKeyDPNRHKRUAPMEMM-UHFFFAOYSA-N
XLogP3.06
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265638
3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70219892
3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265543
1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134109464
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 171984821
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134107140
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
1-amino-3-[4-[2-[ethenyl(dimethyl)silyl]ethynyl]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134115985

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 134115794) is 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#C[Si](C)(C)C)c(F)c2)c1=O.
What is the InChIKey of 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DPNRHKRUAPMEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O2Si/c1-23-14(17(20,21)22)9-15(25)24(16(23)26)10-7-12(18)11(13(19)8-10)5-6-27(2,3)4/h7-9H,1-4H3.
What are the key properties of 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 402.40 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 134115794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).