[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

C23H30N4O4S — CID 122260327

IUPAC[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1cc(OC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)nc(C)n1
InChIInChI=1S/C23H30N4O4S/c1-17-15-22(25-18(2)24-17)31-20-7-6-12-26(16-20)23(28)19-8-10-21(11-9-19)32(29,30)27-13-4-3-5-14-27/h8-11,15,20H,3-7,12-14,16H2,1-2H3
InChIKeyKCTPDAKVXCUSAW-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.95
Rot. Bonds5

About [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 122260327) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID122260327
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1cc(OC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)nc(C)n1
InChIInChI=1S/C23H30N4O4S/c1-17-15-22(25-18(2)24-17)31-20-7-6-12-26(16-20)23(28)19-8-10-21(11-9-19)32(29,30)27-13-4-3-5-14-27/h8-11,15,20H,3-7,12-14,16H2,1-2H3
InChIKeyKCTPDAKVXCUSAW-UHFFFAOYSA-N
XLogP2.95
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 122257847
1-[4-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]ethanone
CID 122260596
(4-chlorophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260264
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 122260367
(4-piperidin-1-ylsulfonylphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259844
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90638724
4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
CID 122260605
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 122260430
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(1H-indol-5-yl)methanone
CID 122260397
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-thiophen-3-ylmethanone
CID 122260371
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 122260177
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 122268086

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (CID 122260327) is [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is Cc1cc(OC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)nc(C)n1.
What is the InChIKey of [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is KCTPDAKVXCUSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-17-15-22(25-18(2)24-17)31-20-7-6-12-26(16-20)23(28)19-8-10-21(11-9-19)32(29,30)27-13-4-3-5-14-27/h8-11,15,20H,3-7,12-14,16H2,1-2H3.
What are the key properties of [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 458.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 122260327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).