propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C25H40N4O6S — CID 46701217

IUPACpropan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H40N4O6S/c1-18(2)33-25(30)28-13-9-20(10-14-28)34-23-19(3)24(27-17-26-23)35-21-11-15-29(16-12-21)36(31,32)22-7-5-4-6-8-22/h17-18,20-22H,4-16H2,1-3H3
InChIKeyDIAHRXWJYAYODM-UHFFFAOYSA-N
MW524.68 g/mol
LogP3.68
Rot. Bonds7

About propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701217) has the molecular formula C25H40N4O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701217
Molecular FormulaC25H40N4O6S
Molecular Weight524.68 g/mol
Exact Mass524.27
IUPAC Namepropan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H40N4O6S/c1-18(2)33-25(30)28-13-9-20(10-14-28)34-23-19(3)24(27-17-26-23)35-21-11-15-29(16-12-21)36(31,32)22-7-5-4-6-8-22/h17-18,20-22H,4-16H2,1-3H3
InChIKeyDIAHRXWJYAYODM-UHFFFAOYSA-N
XLogP3.68
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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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-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701217) is propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C2CCCCC2)CC1.
What is the InChIKey of propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is DIAHRXWJYAYODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6S/c1-18(2)33-25(30)28-13-9-20(10-14-28)34-23-19(3)24(27-17-26-23)35-21-11-15-29(16-12-21)36(31,32)22-7-5-4-6-8-22/h17-18,20-22H,4-16H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 524.68 g/mol, XLogP of 3.68, 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-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).