3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

C12H16ClN3O — CID 80936821

IUPAC3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCCc1nc(Cl)cc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C12H16ClN3O/c1-2-11-14-10(13)5-12(15-11)16-6-8-3-4-9(7-16)17-8/h5,8-9H,2-4,6-7H2,1H3
InChIKeyCQLNZBQKHUAFBK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.06
Rot. Bonds2

About 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 80936821) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID80936821
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCCc1nc(Cl)cc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C12H16ClN3O/c1-2-11-14-10(13)5-12(15-11)16-6-8-3-4-9(7-16)17-8/h5,8-9H,2-4,6-7H2,1H3
InChIKeyCQLNZBQKHUAFBK-UHFFFAOYSA-N
XLogP2.06
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 80936821) is 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane is CCc1nc(Cl)cc(N2CC3CCC(C2)O3)n1.
What is the InChIKey of 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is CQLNZBQKHUAFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-2-11-14-10(13)5-12(15-11)16-6-8-3-4-9(7-16)17-8/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 253.73 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80936821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).