1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one

C24H31FN2O5S — CID 58254515

IUPAC1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)CC(C)C)CC1
InChIInChI=1S/C24H31FN2O5S/c1-15(2)11-18(28)12-17-5-7-19(8-6-17)31-23-16(3)24(27-14-26-23)32-22-10-9-20(13-21(22)25)33(4,29)30/h9-10,13-15,17,19H,5-8,11-12H2,1-4H3
InChIKeyWPTJRCFHLFSHJC-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.06
Rot. Bonds9

About 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one

1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one (PubChem CID 58254515) has the molecular formula C24H31FN2O5S and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one
PubChem CID58254515
Molecular FormulaC24H31FN2O5S
Molecular Weight478.59 g/mol
Exact Mass478.19
IUPAC Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)CC(C)C)CC1
InChIInChI=1S/C24H31FN2O5S/c1-15(2)11-18(28)12-17-5-7-19(8-6-17)31-23-16(3)24(27-14-26-23)32-22-10-9-20(13-21(22)25)33(4,29)30/h9-10,13-15,17,19H,5-8,11-12H2,1-4H3
InChIKeyWPTJRCFHLFSHJC-UHFFFAOYSA-N
XLogP5.06
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one?
The IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one (CID 58254515) is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one?
The canonical SMILES for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)CC(C)C)CC1.
What is the InChIKey of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one?
The InChIKey is WPTJRCFHLFSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5S/c1-15(2)11-18(28)12-17-5-7-19(8-6-17)31-23-16(3)24(27-14-26-23)32-22-10-9-20(13-21(22)25)33(4,29)30/h9-10,13-15,17,19H,5-8,11-12H2,1-4H3.
What are the key properties of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one?
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one has a molecular weight of 478.59 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one is sourced from PubChem (CID 58254515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).