1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one

C16H27N3O — CID 62938781

IUPAC1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NC2CCCCCCC2)c1=O
InChIInChI=1S/C16H27N3O/c1-16(2,3)19-12-11-17-14(15(19)20)18-13-9-7-5-4-6-8-10-13/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyQQWTVQGFOWUMLF-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.52
Rot. Bonds2

About 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one

1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one (PubChem CID 62938781) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one
PubChem CID62938781
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NC2CCCCCCC2)c1=O
InChIInChI=1S/C16H27N3O/c1-16(2,3)19-12-11-17-14(15(19)20)18-13-9-7-5-4-6-8-10-13/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyQQWTVQGFOWUMLF-UHFFFAOYSA-N
XLogP3.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one (CID 62938781) is 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one is CC(C)(C)n1ccnc(NC2CCCCCCC2)c1=O.
What is the InChIKey of 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one?
The InChIKey is QQWTVQGFOWUMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2,3)19-12-11-17-14(15(19)20)18-13-9-7-5-4-6-8-10-13/h11-13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one?
1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one has a molecular weight of 277.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(cyclooctylamino)pyrazin-2-one is sourced from PubChem (CID 62938781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).