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

C20H24FN3O6S — CID 54584625

IUPACpropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C20H24FN3O6S/c1-13(2)28-20(25)24-8-6-14(7-9-24)29-18-11-19(23-12-22-18)30-17-5-4-15(10-16(17)21)31(3,26)27/h4-5,10-14H,6-9H2,1-3H3
InChIKeyMKNCGRCCAUELJE-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.20
Rot. Bonds6

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

propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 54584625) has the molecular formula C20H24FN3O6S and a molecular weight of 453.49 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID54584625
Molecular FormulaC20H24FN3O6S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C20H24FN3O6S/c1-13(2)28-20(25)24-8-6-14(7-9-24)29-18-11-19(23-12-22-18)30-17-5-4-15(10-16(17)21)31(3,26)27/h4-5,10-14H,6-9H2,1-3H3
InChIKeyMKNCGRCCAUELJE-UHFFFAOYSA-N
XLogP3.20
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11503692
Tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545698
Propan-2-yl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545699
(1-Methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545700
Propan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 118711211
5-[4-[5-Ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 11191274
4-[5-ethyl-6-(2-fluoro-4-methanesulfonyl-phenoxy)-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11213815
propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate
CID 11225410
5-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole
CID 11305790
N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide
CID 11306129
Propan-2-yl 4-[6-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11329723
3-Ethyl-5-[4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 11352256

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 54584625) is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is MKNCGRCCAUELJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O6S/c1-13(2)28-20(25)24-8-6-14(7-9-24)29-18-11-19(23-12-22-18)30-17-5-4-15(10-16(17)21)31(3,26)27/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 453.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 54584625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).