[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C22H28N4O4S — CID 122268086

IUPAC[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCCc1cnc(OC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)nc1
InChIInChI=1S/C22H28N4O4S/c1-2-17-14-23-22(24-15-17)30-19-6-5-11-25(16-19)21(27)18-7-9-20(10-8-18)31(28,29)26-12-3-4-13-26/h7-10,14-15,19H,2-6,11-13,16H2,1H3
InChIKeyZURMTZQBJBHLTM-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.51
Rot. Bonds6

About [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 122268086) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID122268086
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCCc1cnc(OC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)nc1
InChIInChI=1S/C22H28N4O4S/c1-2-17-14-23-22(24-15-17)30-19-6-5-11-25(16-19)21(27)18-7-9-20(10-8-18)31(28,29)26-12-3-4-13-26/h7-10,14-15,19H,2-6,11-13,16H2,1H3
InChIKeyZURMTZQBJBHLTM-UHFFFAOYSA-N
XLogP2.51
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]phenyl]ethanone
CID 122268269
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-phenylphenyl)methanone
CID 122268048
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 122257847
(3,4-dimethoxyphenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268015
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(3-methylphenyl)methanone
CID 122268002
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone
CID 122268253
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 122268274
(4-piperidin-1-ylsulfonylphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259844
5-chloro-2-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259645
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122268139
(2,6-difluorophenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268032
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 122268069

Frequently Asked Questions

What is the IUPAC name of [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 122268086) is [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is CCc1cnc(OC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)nc1.
What is the InChIKey of [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is ZURMTZQBJBHLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-2-17-14-23-22(24-15-17)30-19-6-5-11-25(16-19)21(27)18-7-9-20(10-8-18)31(28,29)26-12-3-4-13-26/h7-10,14-15,19H,2-6,11-13,16H2,1H3.
What are the key properties of [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 444.56 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 122268086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).