2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone

C12H16ClN3O2 — CID 122260729

IUPAC2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
SMILESCc1nccc(OC2CCCN(C(=O)CCl)C2)n1
InChIInChI=1S/C12H16ClN3O2/c1-9-14-5-4-11(15-9)18-10-3-2-6-16(8-10)12(17)7-13/h4-5,10H,2-3,6-8H2,1H3
InChIKeyGLWBDUZINFBPPL-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.39
Rot. Bonds3

About 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone

2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone (PubChem CID 122260729) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
PubChem CID122260729
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
SMILESCc1nccc(OC2CCCN(C(=O)CCl)C2)n1
InChIInChI=1S/C12H16ClN3O2/c1-9-14-5-4-11(15-9)18-10-3-2-6-16(8-10)12(17)7-13/h4-5,10H,2-3,6-8H2,1H3
InChIKeyGLWBDUZINFBPPL-UHFFFAOYSA-N
XLogP1.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-propylpentan-1-one
CID 122260717
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-4-phenylbutan-1-one
CID 122260810
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122243623
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 122260869
2-chloro-1-[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 110208245
[1-(4-chlorophenyl)cyclopentyl]-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260812
[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 122260957
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyrazin-2-ylmethanone
CID 122260865
N-(2-chlorophenyl)-3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261023
2-chloro-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257244
[4-[3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]phenyl] acetate
CID 122260909
1-ethyl-4-[3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]piperazine-2,3-dione
CID 122261053

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone (CID 122260729) is 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone is Cc1nccc(OC2CCCN(C(=O)CCl)C2)n1.
What is the InChIKey of 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The InChIKey is GLWBDUZINFBPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-9-14-5-4-11(15-9)18-10-3-2-6-16(8-10)12(17)7-13/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone has a molecular weight of 269.73 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 122260729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).