4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine

C21H29N3O3S — CID 122260605

IUPAC4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
SMILESCc1cc(OC2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)nc(C)n1
InChIInChI=1S/C21H29N3O3S/c1-15-13-20(23-16(2)22-15)27-18-7-6-12-24(14-18)28(25,26)19-10-8-17(9-11-19)21(3,4)5/h8-11,13,18H,6-7,12,14H2,1-5H3
InChIKeyBPXAZLFXIUCABB-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.62
Rot. Bonds4

About 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine

4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine (PubChem CID 122260605) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
PubChem CID122260605
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
SMILESCc1cc(OC2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)nc(C)n1
InChIInChI=1S/C21H29N3O3S/c1-15-13-20(23-16(2)22-15)27-18-7-6-12-24(14-18)28(25,26)19-10-8-17(9-11-19)21(3,4)5/h8-11,13,18H,6-7,12,14H2,1-5H3
InChIKeyBPXAZLFXIUCABB-UHFFFAOYSA-N
XLogP3.62
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine
CID 121161121
1-[4-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]ethanone
CID 122260596
4-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
CID 122260571
4-[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
CID 122161152
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 122260327
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122257613
4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
CID 122258202
4,6-dimethyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122258159
2-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258137
4-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]oxy-2,6-dimethylpyrimidine
CID 122260610
2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122261104
1-[2-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 122260579

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine?
The IUPAC name of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine (CID 122260605) is 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine is Cc1cc(OC2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)nc(C)n1.
What is the InChIKey of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine?
The InChIKey is BPXAZLFXIUCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-15-13-20(23-16(2)22-15)27-18-7-6-12-24(14-18)28(25,26)19-10-8-17(9-11-19)21(3,4)5/h8-11,13,18H,6-7,12,14H2,1-5H3.
What are the key properties of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine?
4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine has a molecular weight of 403.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine is sourced from PubChem (CID 122260605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).