3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane

C13H18ClN3O — CID 66331960

IUPAC3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
SMILESCCOc1cc(N2C3CCC2CC(Cl)C3)ncn1
InChIInChI=1S/C13H18ClN3O/c1-2-18-13-7-12(15-8-16-13)17-10-3-4-11(17)6-9(14)5-10/h7-11H,2-6H2,1H3
InChIKeyVCEIFNDBHJIBPH-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.61
Rot. Bonds3

About 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 66331960) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
PubChem CID66331960
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
SMILESCCOc1cc(N2C3CCC2CC(Cl)C3)ncn1
InChIInChI=1S/C13H18ClN3O/c1-2-18-13-7-12(15-8-16-13)17-10-3-4-11(17)6-9(14)5-10/h7-11H,2-6H2,1H3
InChIKeyVCEIFNDBHJIBPH-UHFFFAOYSA-N
XLogP2.61
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane (CID 66331960) is 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane is CCOc1cc(N2C3CCC2CC(Cl)C3)ncn1.
What is the InChIKey of 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is VCEIFNDBHJIBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-2-18-13-7-12(15-8-16-13)17-10-3-4-11(17)6-9(14)5-10/h7-11H,2-6H2,1H3.
What are the key properties of 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 267.76 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66331960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).