4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine

C12H13N3O — CID 142786224

IUPAC4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine
SMILESNc1ncc[n+]([O-])c1CCc1ccccc1
InChIInChI=1S/C12H13N3O/c13-12-11(15(16)9-8-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14)
InChIKeyGRCVLGIYACNASW-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.08
Rot. Bonds3

About 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine

4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine (PubChem CID 142786224) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine.

Molecular Properties

Compound Name4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine
PubChem CID142786224
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine
SMILESNc1ncc[n+]([O-])c1CCc1ccccc1
InChIInChI=1S/C12H13N3O/c13-12-11(15(16)9-8-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14)
InChIKeyGRCVLGIYACNASW-UHFFFAOYSA-N
XLogP1.08
TPSA65.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethyl)pyridine-2,4-diamine
CID 158167465
benzene;2-phenylethylbenzene
CID 18982764
hafnium;2-phenylethylbenzene
CID 173109801
4-(2-phenylethyl)-1,3-thiazol-5-amine
CID 62880575
1-(2-phenylethyl)pyrazin-1-ium
CID 4207615
3-N-methyl-3-N-(2-phenylethyl)pyrazine-2,3-diamine
CID 113228940
2-[2-(2-phenylethyl)imidazol-1-yl]ethanamine
CID 82558268
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278
6-iodo-5-(2-phenylethyl)pyrimidin-4-amine
CID 11001896
4-methyl-2-(2-phenylethyl)pyridin-3-amine
CID 158413024
3-[2-(2-phenylethyl)imidazol-1-yl]propan-1-amine
CID 57082680
5-iodo-2-(2-phenylethyl)pyrimidin-4-amine
CID 66303498

Frequently Asked Questions

What is the IUPAC name of 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine?
The IUPAC name of 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine (CID 142786224) is 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine.
What is the SMILES notation for 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine?
The canonical SMILES for 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine is Nc1ncc[n+]([O-])c1CCc1ccccc1.
What is the InChIKey of 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine?
The InChIKey is GRCVLGIYACNASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-12-11(15(16)9-8-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14).
What are the key properties of 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine?
4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine has a molecular weight of 215.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-3-(2-phenylethyl)pyrazin-4-ium-2-amine is sourced from PubChem (CID 142786224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).