3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride

C11H17Cl2N3O — CID 91812489

IUPAC3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.c1cc(OC2CC3CCC(C2)N3)ncn1
InChIInChI=1S/C11H15N3O.2ClH/c1-2-9-6-10(5-8(1)14-9)15-11-3-4-12-7-13-11;;/h3-4,7-10,14H,1-2,5-6H2;2*1H
InChIKeyXMYUFNFEGLXRJM-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.98
Rot. Bonds2

About 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride

3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride (PubChem CID 91812489) has the molecular formula C11H17Cl2N3O and a molecular weight of 278.18 g/mol. Its IUPAC name is 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride.

Molecular Properties

Compound Name3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride
PubChem CID91812489
Molecular FormulaC11H17Cl2N3O
Molecular Weight278.18 g/mol
Exact Mass277.07
IUPAC Name3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.c1cc(OC2CC3CCC(C2)N3)ncn1
InChIInChI=1S/C11H15N3O.2ClH/c1-2-9-6-10(5-8(1)14-9)15-11-3-4-12-7-13-11;;/h3-4,7-10,14H,1-2,5-6H2;2*1H
InChIKeyXMYUFNFEGLXRJM-UHFFFAOYSA-N
XLogP1.98
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride?
The IUPAC name of 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride (CID 91812489) is 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride.
What is the SMILES notation for 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride?
The canonical SMILES for 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride is Cl.Cl.c1cc(OC2CC3CCC(C2)N3)ncn1.
What is the InChIKey of 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride?
The InChIKey is XMYUFNFEGLXRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O.2ClH/c1-2-9-6-10(5-8(1)14-9)15-11-3-4-12-7-13-11;;/h3-4,7-10,14H,1-2,5-6H2;2*1H.
What are the key properties of 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride?
3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride has a molecular weight of 278.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane;dihydrochloride is sourced from PubChem (CID 91812489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).