5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine

C22H31N3O3S — CID 75081193

IUPAC5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(C(C)CCOc3ccc(S(C)(=O)=O)cc3)CC2)nc1
InChIInChI=1S/C22H31N3O3S/c1-4-18-15-23-22(24-16-18)25-12-9-19(10-13-25)17(2)11-14-28-20-5-7-21(8-6-20)29(3,26)27/h5-8,15-17,19H,4,9-14H2,1-3H3
InChIKeyLGROXCZKKJITPB-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.76
Rot. Bonds8

About 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 75081193) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
PubChem CID75081193
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(C(C)CCOc3ccc(S(C)(=O)=O)cc3)CC2)nc1
InChIInChI=1S/C22H31N3O3S/c1-4-18-15-23-22(24-16-18)25-12-9-19(10-13-25)17(2)11-14-28-20-5-7-21(8-6-20)29(3,26)27/h5-8,15-17,19H,4,9-14H2,1-3H3
InChIKeyLGROXCZKKJITPB-UHFFFAOYSA-N
XLogP3.76
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine
CID 44608531
5-(methoxymethyl)-3-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-1,2,4-oxadiazole
CID 44610385
5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 143923526
5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine
CID 44612357
2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid
CID 71667058
5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 68548914
5-ethyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine;propane
CID 145380179
5-ethyl-2-[4-[(1S)-1-methoxyethyl]piperidin-1-yl]pyrimidine
CID 131998372
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
5-[4-[(2R)-4-[(5-methylsulfonyl-2-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59293910
3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid
CID 71666921

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine (CID 75081193) is 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(C(C)CCOc3ccc(S(C)(=O)=O)cc3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is LGROXCZKKJITPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-18-15-23-22(24-16-18)25-12-9-19(10-13-25)17(2)11-14-28-20-5-7-21(8-6-20)29(3,26)27/h5-8,15-17,19H,4,9-14H2,1-3H3.
What are the key properties of 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 417.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 75081193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).