3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

C17H19N3O — CID 19425759

IUPAC3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccc(-c3ncccn3)cc2)CN2CCC1CC2
InChIInChI=1S/C17H19N3O/c21-17(12-20-10-6-15(17)7-11-20)14-4-2-13(3-5-14)16-18-8-1-9-19-16/h1-5,8-9,15,21H,6-7,10-12H2
InChIKeyRRMINTDAZGXFGR-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.06
Rot. Bonds2

About 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 19425759) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID19425759
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccc(-c3ncccn3)cc2)CN2CCC1CC2
InChIInChI=1S/C17H19N3O/c21-17(12-20-10-6-15(17)7-11-20)14-4-2-13(3-5-14)16-18-8-1-9-19-16/h1-5,8-9,15,21H,6-7,10-12H2
InChIKeyRRMINTDAZGXFGR-UHFFFAOYSA-N
XLogP2.06
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 19425759) is 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is OC1(c2ccc(-c3ncccn3)cc2)CN2CCC1CC2.
What is the InChIKey of 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is RRMINTDAZGXFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c21-17(12-20-10-6-15(17)7-11-20)14-4-2-13(3-5-14)16-18-8-1-9-19-16/h1-5,8-9,15,21H,6-7,10-12H2.
What are the key properties of 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 281.36 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 19425759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).