2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine

C21H28N4O2S — CID 25012522

IUPAC2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncccn4)CC3)CC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-28(26,27)20-5-3-19(4-6-20)24-13-7-17(8-14-24)18-9-15-25(16-10-18)21-22-11-2-12-23-21/h2-6,11-12,17-18H,7-10,13-16H2,1H3
InChIKeyORGZHQHMKHQREG-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.01
Rot. Bonds4

About 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine

2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine (PubChem CID 25012522) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
PubChem CID25012522
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncccn4)CC3)CC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-28(26,27)20-5-3-19(4-6-20)24-13-7-17(8-14-24)18-9-15-25(16-10-18)21-22-11-2-12-23-21/h2-6,11-12,17-18H,7-10,13-16H2,1H3
InChIKeyORGZHQHMKHQREG-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine (CID 25012522) is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncccn4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
The InChIKey is ORGZHQHMKHQREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-28(26,27)20-5-3-19(4-6-20)24-13-7-17(8-14-24)18-9-15-25(16-10-18)21-22-11-2-12-23-21/h2-6,11-12,17-18H,7-10,13-16H2,1H3.
What are the key properties of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine?
2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine has a molecular weight of 400.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 25012522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).