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

C21H29N3O3S — CID 121161121

IUPAC4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine
SMILESCc1cc(OC2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(C)n1
InChIInChI=1S/C21H29N3O3S/c1-15-14-20(23-16(2)22-15)27-18-10-12-24(13-11-18)28(25,26)19-8-6-17(7-9-19)21(3,4)5/h6-9,14,18H,10-13H2,1-5H3
InChIKeyMGAKBDNQZAWIJQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.62
Rot. Bonds4

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

4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine (PubChem CID 121161121) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine
PubChem CID121161121
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine
SMILESCc1cc(OC2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(C)n1
InChIInChI=1S/C21H29N3O3S/c1-15-14-20(23-16(2)22-15)27-18-10-12-24(13-11-18)28(25,26)19-8-6-17(7-9-19)21(3,4)5/h6-9,14,18H,10-13H2,1-5H3
InChIKeyMGAKBDNQZAWIJQ-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-3-yl]oxy-2,6-dimethylpyrimidine
CID 122260605
(4-tert-butylphenyl)-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121160794
2,4-dimethyl-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidine
CID 121161086
1-[4-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]ethanone
CID 122260596
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 122260327
4-cyclobutyloxy-2,6-dimethylpyrimidine
CID 126953843
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
1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 121197737
N-[4-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]sulfonylphenyl]acetamide
CID 71799623
2-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxyquinoxaline
CID 90560120
3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine
CID 90559746

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine?
The IUPAC name of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine (CID 121161121) is 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine is Cc1cc(OC2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(C)n1.
What is the InChIKey of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine?
The InChIKey is MGAKBDNQZAWIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-15-14-20(23-16(2)22-15)27-18-10-12-24(13-11-18)28(25,26)19-8-6-17(7-9-19)21(3,4)5/h6-9,14,18H,10-13H2,1-5H3.
What are the key properties of 4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]oxy-2,6-dimethylpyrimidine?
4-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-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-4-yl]oxy-2,6-dimethylpyrimidine is sourced from PubChem (CID 121161121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).