propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H36N4O6S — CID 46701149

IUPACpropan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C22H36N4O6S/c1-15(2)30-22(27)25-10-6-18(7-11-25)31-20-17(5)21(24-14-23-20)32-19-8-12-26(13-9-19)33(28,29)16(3)4/h14-16,18-19H,6-13H2,1-5H3
InChIKeyOTGNSJFDRVJWEN-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.75
Rot. Bonds7

About propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701149) has the molecular formula C22H36N4O6S and a molecular weight of 484.62 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701149
Molecular FormulaC22H36N4O6S
Molecular Weight484.62 g/mol
Exact Mass484.24
IUPAC Namepropan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C22H36N4O6S/c1-15(2)30-22(27)25-10-6-18(7-11-25)31-20-17(5)21(24-14-23-20)32-19-8-12-26(13-9-19)33(28,29)16(3)4/h14-16,18-19H,6-13H2,1-5H3
InChIKeyOTGNSJFDRVJWEN-UHFFFAOYSA-N
XLogP2.75
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701214
(1-Methylcyclopropyl) 9-[6-(1-cyclopentylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237758
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237759
(1-Methylcyclopropyl) 9-[5-fluoro-6-(1-propylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237762
(1-Methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237986
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237989
(1-Methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237990
(1-Methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53238223
Propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484450
Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 135219613
Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 135219627
Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 162570213

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701149) is propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is OTGNSJFDRVJWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O6S/c1-15(2)30-22(27)25-10-6-18(7-11-25)31-20-17(5)21(24-14-23-20)32-19-8-12-26(13-9-19)33(28,29)16(3)4/h14-16,18-19H,6-13H2,1-5H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 2.75, 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-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).