2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one

C₁₃H₁₈ClN₃O₃ — CID 122261251

About 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one

2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one (PubChem CID 122261251) has the molecular formula C₁₃H₁₈ClN₃O₃ and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
• PubChem CID: 122261251
• Molecular Formula: C₁₃H₁₈ClN₃O₃
• Molecular Weight: 299.76 g/mol
• Exact Mass: 299.10
• IUPAC Name: 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
• SMILES: COc1nccc(OC2CCCN(C(=O)C(C)Cl)C2)n1
• InChI: InChI=1S/C13H18ClN3O3/c1-9(14)12(18)17-7-3-4-10(8-17)20-11-5-6-15-13(16-11)19-2/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: MICHWPZKHILCKL-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.76
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?

The IUPAC name of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one (CID 122261251) is 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one.

What is the SMILES notation for 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?

The canonical SMILES for 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one is COc1nccc(OC2CCCN(C(=O)C(C)Cl)C2)n1.

What is the InChIKey of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?

The InChIKey is MICHWPZKHILCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-9(14)12(18)17-7-3-4-10(8-17)20-11-5-6-15-13(16-11)19-2/h5-6,9-10H,3-4,7-8H2,1-2H3.

What are the key properties of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?

2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one has a molecular weight of 299.76 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 122261251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122261251 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.