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

C20H17FN2O2S — CID 42846157

IUPAC1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(SCc3ccccc3F)n2)cc1
InChIInChI=1S/C20H17FN2O2S/c1-13-11-19(25-17-9-7-15(8-10-17)14(2)24)23-20(22-13)26-12-16-5-3-4-6-18(16)21/h3-11H,12H2,1-2H3
InChIKeyLLKXPZVFJJJZLE-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.21
Rot. Bonds6

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

1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 42846157) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID42846157
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(SCc3ccccc3F)n2)cc1
InChIInChI=1S/C20H17FN2O2S/c1-13-11-19(25-17-9-7-15(8-10-17)14(2)24)23-20(22-13)26-12-16-5-3-4-6-18(16)21/h3-11H,12H2,1-2H3
InChIKeyLLKXPZVFJJJZLE-UHFFFAOYSA-N
XLogP5.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.21
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-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (CID 42846157) is 1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)nc(SCc3ccccc3F)n2)cc1.
What is the InChIKey of 1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is LLKXPZVFJJJZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-13-11-19(25-17-9-7-15(8-10-17)14(2)24)23-20(22-13)26-12-16-5-3-4-6-18(16)21/h3-11H,12H2,1-2H3.
What are the key properties of 1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 368.43 g/mol, XLogP of 5.21, 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-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 42846157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).