3,5,6-tritert-butyl-1H-pyrazin-2-one

C16H28N2O — CID 619400

IUPAC3,5,6-tritert-butyl-1H-pyrazin-2-one
SMILESCC(C)(C)c1nc(C(C)(C)C)c(=O)[nH]c1C(C)(C)C
InChIInChI=1S/C16H28N2O/c1-14(2,3)10-11(15(4,5)6)18-13(19)12(17-10)16(7,8)9/h1-9H3,(H,18,19)
InChIKeyNLIVVTIWLNYVSL-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.66
Rot. Bonds

About 3,5,6-tritert-butyl-1H-pyrazin-2-one

3,5,6-tritert-butyl-1H-pyrazin-2-one (PubChem CID 619400) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3,5,6-tritert-butyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3,5,6-tritert-butyl-1H-pyrazin-2-one
PubChem CID619400
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3,5,6-tritert-butyl-1H-pyrazin-2-one
SMILESCC(C)(C)c1nc(C(C)(C)C)c(=O)[nH]c1C(C)(C)C
InChIInChI=1S/C16H28N2O/c1-14(2,3)10-11(15(4,5)6)18-13(19)12(17-10)16(7,8)9/h1-9H3,(H,18,19)
InChIKeyNLIVVTIWLNYVSL-UHFFFAOYSA-N
XLogP3.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-tritert-butyl-1H-pyrazin-2-one?
The IUPAC name of 3,5,6-tritert-butyl-1H-pyrazin-2-one (CID 619400) is 3,5,6-tritert-butyl-1H-pyrazin-2-one.
What is the SMILES notation for 3,5,6-tritert-butyl-1H-pyrazin-2-one?
The canonical SMILES for 3,5,6-tritert-butyl-1H-pyrazin-2-one is CC(C)(C)c1nc(C(C)(C)C)c(=O)[nH]c1C(C)(C)C.
What is the InChIKey of 3,5,6-tritert-butyl-1H-pyrazin-2-one?
The InChIKey is NLIVVTIWLNYVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-14(2,3)10-11(15(4,5)6)18-13(19)12(17-10)16(7,8)9/h1-9H3,(H,18,19).
What are the key properties of 3,5,6-tritert-butyl-1H-pyrazin-2-one?
3,5,6-tritert-butyl-1H-pyrazin-2-one has a molecular weight of 264.41 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-tritert-butyl-1H-pyrazin-2-one is sourced from PubChem (CID 619400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).