1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride

C13H20ClN3O2 — CID 142696568

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CN1C=CC=NC1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H19N3O2.ClH/c17-12-6-10-2-3-11(7-12)16(10)13(18)8-15-5-1-4-14-9-15;/h1,4-5,10-12,17H,2-3,6-9H2;1H
InChIKeyJDXQASSOGKCUSJ-UHFFFAOYSA-N
MW285.77 g/mol
LogP0.78
Rot. Bonds2

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride (PubChem CID 142696568) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride
PubChem CID142696568
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CN1C=CC=NC1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H19N3O2.ClH/c17-12-6-10-2-3-11(7-12)16(10)13(18)8-15-5-1-4-14-9-15;/h1,4-5,10-12,17H,2-3,6-9H2;1H
InChIKeyJDXQASSOGKCUSJ-UHFFFAOYSA-N
XLogP0.78
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride (CID 142696568) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride is Cl.O=C(CN1C=CC=NC1)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride?
The InChIKey is JDXQASSOGKCUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c17-12-6-10-2-3-11(7-12)16(10)13(18)8-15-5-1-4-14-9-15;/h1,4-5,10-12,17H,2-3,6-9H2;1H.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(2H-pyrimidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 142696568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).