propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H28FN3O5S — CID 143023181

IUPACpropan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28FN3O5S/c1-5-17-20(30-15-8-10-26(11-9-15)22(27)29-14(2)3)24-13-25-21(17)31-19-7-6-16(32(4)28)12-18(19)23/h6-7,12-15H,5,8-11H2,1-4H3
InChIKeyXJOSBDRCZQLVPO-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.10
Rot. Bonds7

About propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 143023181) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID143023181
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Namepropan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28FN3O5S/c1-5-17-20(30-15-8-10-26(11-9-15)22(27)29-14(2)3)24-13-25-21(17)31-19-7-6-16(32(4)28)12-18(19)23/h6-7,12-15H,5,8-11H2,1-4H3
InChIKeyXJOSBDRCZQLVPO-UHFFFAOYSA-N
XLogP4.10
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one
CID 142990146
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856761
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one
CID 142990132
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856823
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11488561
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 143023181) is propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is XJOSBDRCZQLVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-5-17-20(30-15-8-10-26(11-9-15)22(27)29-14(2)3)24-13-25-21(17)31-19-7-6-16(32(4)28)12-18(19)23/h6-7,12-15H,5,8-11H2,1-4H3.
What are the key properties of propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 143023181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).