3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one

C12H15Cl2N3O2 — CID 122259293

IUPAC3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C12H15Cl2N3O2/c13-4-3-11(18)17-5-1-2-10(8-17)19-12-15-6-9(14)7-16-12/h6-7,10H,1-5,8H2
InChIKeyKIVRZMZGQOEYAE-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.13
Rot. Bonds4

About 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one

3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one (PubChem CID 122259293) has the molecular formula C12H15Cl2N3O2 and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
PubChem CID122259293
Molecular FormulaC12H15Cl2N3O2
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C12H15Cl2N3O2/c13-4-3-11(18)17-5-1-2-10(8-17)19-12-15-6-9(14)7-16-12/h6-7,10H,1-5,8H2
InChIKeyKIVRZMZGQOEYAE-UHFFFAOYSA-N
XLogP2.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.13
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-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 122259514
2-chloro-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257244
2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 122267285
3-(5-chloropyrimidin-2-yl)oxy-N-prop-2-enylpiperidine-1-carboxamide
CID 122259581
1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-indol-1-ylethanone
CID 122259233
5-[3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carbonyl]pyrrolidin-2-one
CID 122259236
3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122267241
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
CID 122259026
1-[2-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 121018069
(3-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259322
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 122267298

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one (CID 122259293) is 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one is O=C(CCCl)N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
The InChIKey is KIVRZMZGQOEYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2/c13-4-3-11(18)17-5-1-2-10(8-17)19-12-15-6-9(14)7-16-12/h6-7,10H,1-5,8H2.
What are the key properties of 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one?
3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one has a molecular weight of 304.18 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 122259293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).