3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene

C12H14ClN3O — CID 58414545

IUPAC3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1c(Cl)ncnc1OC1CC2C=CC(C1)N2
InChIInChI=1S/C12H14ClN3O/c1-7-11(13)14-6-15-12(7)17-10-4-8-2-3-9(5-10)16-8/h2-3,6,8-10,16H,4-5H2,1H3
InChIKeyWKGFWDXFHSONQF-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.88
Rot. Bonds2

About 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene

3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 58414545) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID58414545
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1c(Cl)ncnc1OC1CC2C=CC(C1)N2
InChIInChI=1S/C12H14ClN3O/c1-7-11(13)14-6-15-12(7)17-10-4-8-2-3-9(5-10)16-8/h2-3,6,8-10,16H,4-5H2,1H3
InChIKeyWKGFWDXFHSONQF-UHFFFAOYSA-N
XLogP1.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene (CID 58414545) is 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene is Cc1c(Cl)ncnc1OC1CC2C=CC(C1)N2.
What is the InChIKey of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is WKGFWDXFHSONQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-7-11(13)14-6-15-12(7)17-10-4-8-2-3-9(5-10)16-8/h2-3,6,8-10,16H,4-5H2,1H3.
What are the key properties of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene?
3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene has a molecular weight of 251.72 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 58414545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).