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

C22H28FN3O6S — CID 11225410

IUPACpropan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)OC(C)C)CC1
InChIInChI=1S/C22H28FN3O6S/c1-13(2)30-22(27)26-15-5-7-16(8-6-15)31-20-14(3)21(25-12-24-20)32-19-10-9-17(11-18(19)23)33(4,28)29/h9-13,15-16H,5-8H2,1-4H3,(H,26,27)
InChIKeyYNHHPLRNNJHSKN-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.94
Rot. Bonds7

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

propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate (PubChem CID 11225410) has the molecular formula C22H28FN3O6S and a molecular weight of 481.55 g/mol. Its IUPAC name is propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate
PubChem CID11225410
Molecular FormulaC22H28FN3O6S
Molecular Weight481.55 g/mol
Exact Mass481.17
IUPAC Namepropan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)OC(C)C)CC1
InChIInChI=1S/C22H28FN3O6S/c1-13(2)30-22(27)26-15-5-7-16(8-6-15)31-20-14(3)21(25-12-24-20)32-19-10-9-17(11-18(19)23)33(4,28)29/h9-13,15-16H,5-8H2,1-4H3,(H,26,27)
InChIKeyYNHHPLRNNJHSKN-UHFFFAOYSA-N
XLogP3.94
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate (CID 11225410) is propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate?
The InChIKey is YNHHPLRNNJHSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6S/c1-13(2)30-22(27)26-15-5-7-16(8-6-15)31-20-14(3)21(25-12-24-20)32-19-10-9-17(11-18(19)23)33(4,28)29/h9-13,15-16H,5-8H2,1-4H3,(H,26,27).
What are the key properties of propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate?
propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 11225410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).