1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone

C20H16F2N2O2S — CID 46034050

IUPAC1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(SCc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C20H16F2N2O2S/c1-12-10-19(26-15-8-6-14(7-9-15)13(2)25)24-20(23-12)27-11-16-17(21)4-3-5-18(16)22/h3-10H,11H2,1-2H3
InChIKeyQFKYPQGEENOIBK-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.35
Rot. Bonds6

About 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone

1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 46034050) has the molecular formula C20H16F2N2O2S and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID46034050
Molecular FormulaC20H16F2N2O2S
Molecular Weight386.42 g/mol
Exact Mass386.09
IUPAC Name1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(SCc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C20H16F2N2O2S/c1-12-10-19(26-15-8-6-14(7-9-15)13(2)25)24-20(23-12)27-11-16-17(21)4-3-5-18(16)22/h3-10H,11H2,1-2H3
InChIKeyQFKYPQGEENOIBK-UHFFFAOYSA-N
XLogP5.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (CID 46034050) is 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)nc(SCc3c(F)cccc3F)n2)cc1.
What is the InChIKey of 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is QFKYPQGEENOIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2S/c1-12-10-19(26-15-8-6-14(7-9-15)13(2)25)24-20(23-12)27-11-16-17(21)4-3-5-18(16)22/h3-10H,11H2,1-2H3.
What are the key properties of 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 386.42 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 46034050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).