2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone

C21H15F3N2O3S — CID 138454621

IUPAC2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone
SMILESO=C(COc1cc(C(F)(F)F)nc(SCC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)18-11-19(29-12-16(27)14-7-3-1-4-8-14)26-20(25-18)30-13-17(28)15-9-5-2-6-10-15/h1-11H,12-13H2
InChIKeyZTDFOAJYTDNAER-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.73
Rot. Bonds8

About 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone

2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone (PubChem CID 138454621) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone
PubChem CID138454621
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone
SMILESO=C(COc1cc(C(F)(F)F)nc(SCC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)18-11-19(29-12-16(27)14-7-3-1-4-8-14)26-20(25-18)30-13-17(28)15-9-5-2-6-10-15/h1-11H,12-13H2
InChIKeyZTDFOAJYTDNAER-UHFFFAOYSA-N
XLogP4.73
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone (CID 138454621) is 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone is O=C(COc1cc(C(F)(F)F)nc(SCC(=O)c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone?
The InChIKey is ZTDFOAJYTDNAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c22-21(23,24)18-11-19(29-12-16(27)14-7-3-1-4-8-14)26-20(25-18)30-13-17(28)15-9-5-2-6-10-15/h1-11H,12-13H2.
What are the key properties of 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone?
2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone has a molecular weight of 432.42 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenacylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-1-phenylethanone is sourced from PubChem (CID 138454621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).