1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone

C13H17BrClN3O2 — CID 176590999

IUPAC1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone
SMILESCOC[C@H]1CN(C(C)=O)[C@H](c2cc(Cl)nc(Br)c2)CN1
InChIInChI=1S/C13H17BrClN3O2/c1-8(19)18-6-10(7-20-2)16-5-11(18)9-3-12(14)17-13(15)4-9/h3-4,10-11,16H,5-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyFFQSRUVDVKIPAT-MNOVXSKESA-N
MW362.66 g/mol
LogP2.01
Rot. Bonds3

About 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone

1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone (PubChem CID 176590999) has the molecular formula C13H17BrClN3O2 and a molecular weight of 362.66 g/mol. Its IUPAC name is 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone
PubChem CID176590999
Molecular FormulaC13H17BrClN3O2
Molecular Weight362.66 g/mol
Exact Mass361.02
IUPAC Name1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone
SMILESCOC[C@H]1CN(C(C)=O)[C@H](c2cc(Cl)nc(Br)c2)CN1
InChIInChI=1S/C13H17BrClN3O2/c1-8(19)18-6-10(7-20-2)16-5-11(18)9-3-12(14)17-13(15)4-9/h3-4,10-11,16H,5-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyFFQSRUVDVKIPAT-MNOVXSKESA-N
XLogP2.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.66
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone (CID 176590999) is 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone is COC[C@H]1CN(C(C)=O)[C@H](c2cc(Cl)nc(Br)c2)CN1.
What is the InChIKey of 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone?
The InChIKey is FFQSRUVDVKIPAT-MNOVXSKESA-N. The full InChI is InChI=1S/C13H17BrClN3O2/c1-8(19)18-6-10(7-20-2)16-5-11(18)9-3-12(14)17-13(15)4-9/h3-4,10-11,16H,5-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone?
1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone has a molecular weight of 362.66 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 176590999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).