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

C22H28FN3O6S — CID 11213815

IUPACpropan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28FN3O6S/c1-5-17-20(31-15-8-10-26(11-9-15)22(27)30-14(2)3)24-13-25-21(17)32-19-7-6-16(12-18(19)23)33(4,28)29/h6-7,12-15H,5,8-11H2,1-4H3
InChIKeyDWGLJNMTLMWAGV-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.76
Rot. Bonds7

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

propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11213815) has the molecular formula C22H28FN3O6S and a molecular weight of 481.55 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11213815
Molecular FormulaC22H28FN3O6S
Molecular Weight481.55 g/mol
Exact Mass481.17
IUPAC Namepropan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H28FN3O6S/c1-5-17-20(31-15-8-10-26(11-9-15)22(27)30-14(2)3)24-13-25-21(17)32-19-7-6-16(12-18(19)23)33(4,28)29/h6-7,12-15H,5,8-11H2,1-4H3
InChIKeyDWGLJNMTLMWAGV-UHFFFAOYSA-N
XLogP3.76
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11213815) is propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is DWGLJNMTLMWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6S/c1-5-17-20(31-15-8-10-26(11-9-15)22(27)30-14(2)3)24-13-25-21(17)32-19-7-6-16(12-18(19)23)33(4,28)29/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-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11213815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).