3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one

C13H19N3O2 — CID 80721082

IUPAC3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NC2CC3CCC2O3)c1=O
InChIInChI=1S/C13H19N3O2/c1-8(2)16-6-5-14-12(13(16)17)15-10-7-9-3-4-11(10)18-9/h5-6,8-11H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyDKHJFRSHRRWMPS-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.56
Rot. Bonds3

About 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one

3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one (PubChem CID 80721082) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one
PubChem CID80721082
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NC2CC3CCC2O3)c1=O
InChIInChI=1S/C13H19N3O2/c1-8(2)16-6-5-14-12(13(16)17)15-10-7-9-3-4-11(10)18-9/h5-6,8-11H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyDKHJFRSHRRWMPS-UHFFFAOYSA-N
XLogP1.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one (CID 80721082) is 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NC2CC3CCC2O3)c1=O.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one?
The InChIKey is DKHJFRSHRRWMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)16-6-5-14-12(13(16)17)15-10-7-9-3-4-11(10)18-9/h5-6,8-11H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one?
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 80721082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).