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

C22H24F4N2O4SSi — CID 21265543

IUPAC3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(S(=O)(=O)C3CCCC3)c(C#C[Si](C)(C)C)cc2F)c1=O
InChIInChI=1S/C22H24F4N2O4SSi/c1-27-19(22(24,25)26)13-20(29)28(21(27)30)17-12-18(33(31,32)15-7-5-6-8-15)14(11-16(17)23)9-10-34(2,3)4/h11-13,15H,5-8H2,1-4H3
InChIKeyJWBYIOZXJRNUNY-UHFFFAOYSA-N
MW516.59 g/mol
LogP3.64
Rot. Bonds3

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

3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265543) has the molecular formula C22H24F4N2O4SSi and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265543
Molecular FormulaC22H24F4N2O4SSi
Molecular Weight516.59 g/mol
Exact Mass516.12
IUPAC Name3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(S(=O)(=O)C3CCCC3)c(C#C[Si](C)(C)C)cc2F)c1=O
InChIInChI=1S/C22H24F4N2O4SSi/c1-27-19(22(24,25)26)13-20(29)28(21(27)30)17-12-18(33(31,32)15-7-5-6-8-15)14(11-16(17)23)9-10-34(2,3)4/h11-13,15H,5-8H2,1-4H3
InChIKeyJWBYIOZXJRNUNY-UHFFFAOYSA-N
XLogP3.64
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[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
3-(4-bromo-5-ethylsulfonyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265612
3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21219910
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 135202706
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
CID 23593497
oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042412
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate
CID 58667872
methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662681

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265543) is 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(S(=O)(=O)C3CCCC3)c(C#C[Si](C)(C)C)cc2F)c1=O.
What is the InChIKey of 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is JWBYIOZXJRNUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O4SSi/c1-27-19(22(24,25)26)13-20(29)28(21(27)30)17-12-18(33(31,32)15-7-5-6-8-15)14(11-16(17)23)9-10-34(2,3)4/h11-13,15H,5-8H2,1-4H3.
What are the key properties of 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 516.59 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).