2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one

C12H16N3O2+ — CID 153432384

IUPAC2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one
SMILESCOc1nccc2c(=O)n(C(C)(C)C)cc[n+]12
InChIInChI=1S/C12H16N3O2/c1-12(2,3)15-8-7-14-9(10(15)16)5-6-13-11(14)17-4/h5-8H,1-4H3/q+1
InChIKeyOEQBNDNMEABJNY-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.75
Rot. Bonds1

About 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one

2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one (PubChem CID 153432384) has the molecular formula C12H16N3O2+ and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one
PubChem CID153432384
Molecular FormulaC12H16N3O2+
Molecular Weight234.28 g/mol
Exact Mass234.12
IUPAC Name2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one
SMILESCOc1nccc2c(=O)n(C(C)(C)C)cc[n+]12
InChIInChI=1S/C12H16N3O2/c1-12(2,3)15-8-7-14-9(10(15)16)5-6-13-11(14)17-4/h5-8H,1-4H3/q+1
InChIKeyOEQBNDNMEABJNY-UHFFFAOYSA-N
XLogP0.75
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one?
The IUPAC name of 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one (CID 153432384) is 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one.
What is the SMILES notation for 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one?
The canonical SMILES for 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one is COc1nccc2c(=O)n(C(C)(C)C)cc[n+]12.
What is the InChIKey of 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one?
The InChIKey is OEQBNDNMEABJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O2/c1-12(2,3)15-8-7-14-9(10(15)16)5-6-13-11(14)17-4/h5-8H,1-4H3/q+1.
What are the key properties of 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one?
2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one has a molecular weight of 234.28 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methoxypyrazino[1,2-c]pyrimidin-5-ium-1-one is sourced from PubChem (CID 153432384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).