1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one

C23H29FN2O5S — CID 58254561

IUPAC1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)C(C)C)CC1
InChIInChI=1S/C23H29FN2O5S/c1-14(2)20(27)11-16-5-7-17(8-6-16)30-22-15(3)23(26-13-25-22)31-21-10-9-18(12-19(21)24)32(4,28)29/h9-10,12-14,16-17H,5-8,11H2,1-4H3
InChIKeyWXQCVAWDPDFGCT-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.67
Rot. Bonds8

About 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one

1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one (PubChem CID 58254561) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one
PubChem CID58254561
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)C(C)C)CC1
InChIInChI=1S/C23H29FN2O5S/c1-14(2)20(27)11-16-5-7-17(8-6-16)30-22-15(3)23(26-13-25-22)31-21-10-9-18(12-19(21)24)32(4,28)29/h9-10,12-14,16-17H,5-8,11H2,1-4H3
InChIKeyWXQCVAWDPDFGCT-UHFFFAOYSA-N
XLogP4.67
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.67
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]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one (CID 58254561) is 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)C(C)C)CC1.
What is the InChIKey of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one?
The InChIKey is WXQCVAWDPDFGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-14(2)20(27)11-16-5-7-17(8-6-16)30-22-15(3)23(26-13-25-22)31-21-10-9-18(12-19(21)24)32(4,28)29/h9-10,12-14,16-17H,5-8,11H2,1-4H3.
What are the key properties of 1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one?
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one has a molecular weight of 464.56 g/mol, XLogP of 4.67, 8 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]-3-methylbutan-2-one is sourced from PubChem (CID 58254561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).