propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate

C23H29FN2O6S — CID 58254518

IUPACpropan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)OC(C)C)CC1
InChIInChI=1S/C23H29FN2O6S/c1-14(2)30-21(27)11-16-5-7-17(8-6-16)31-22-15(3)23(26-13-25-22)32-20-10-9-18(12-19(20)24)33(4,28)29/h9-10,12-14,16-17H,5-8,11H2,1-4H3
InChIKeyBCWHJNKWVGRZLC-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.40
Rot. Bonds8

About propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate

propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate (PubChem CID 58254518) has the molecular formula C23H29FN2O6S and a molecular weight of 480.56 g/mol. Its IUPAC name is propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate
PubChem CID58254518
Molecular FormulaC23H29FN2O6S
Molecular Weight480.56 g/mol
Exact Mass480.17
IUPAC Namepropan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)OC(C)C)CC1
InChIInChI=1S/C23H29FN2O6S/c1-14(2)30-21(27)11-16-5-7-17(8-6-16)31-22-15(3)23(26-13-25-22)32-20-10-9-18(12-19(20)24)33(4,28)29/h9-10,12-14,16-17H,5-8,11H2,1-4H3
InChIKeyBCWHJNKWVGRZLC-UHFFFAOYSA-N
XLogP4.40
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate (CID 58254518) is propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(CC(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate?
The InChIKey is BCWHJNKWVGRZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O6S/c1-14(2)30-21(27)11-16-5-7-17(8-6-16)31-22-15(3)23(26-13-25-22)32-20-10-9-18(12-19(20)24)33(4,28)29/h9-10,12-14,16-17H,5-8,11H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate?
propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate has a molecular weight of 480.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate is sourced from PubChem (CID 58254518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).