3-(hexylamino)pyrazine-2,5-dicarbonitrile

C12H15N5 — CID 57334415

IUPAC3-(hexylamino)pyrazine-2,5-dicarbonitrile
SMILESCCCCCCNc1nc(C#N)cnc1C#N
InChIInChI=1S/C12H15N5/c1-2-3-4-5-6-15-12-11(8-14)16-9-10(7-13)17-12/h9H,2-6H2,1H3,(H,15,17)
InChIKeyJXBBOMDHWXMAHG-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.21
Rot. Bonds6

About 3-(hexylamino)pyrazine-2,5-dicarbonitrile

3-(hexylamino)pyrazine-2,5-dicarbonitrile (PubChem CID 57334415) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 3-(hexylamino)pyrazine-2,5-dicarbonitrile.

Molecular Properties

Compound Name3-(hexylamino)pyrazine-2,5-dicarbonitrile
PubChem CID57334415
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name3-(hexylamino)pyrazine-2,5-dicarbonitrile
SMILESCCCCCCNc1nc(C#N)cnc1C#N
InChIInChI=1S/C12H15N5/c1-2-3-4-5-6-15-12-11(8-14)16-9-10(7-13)17-12/h9H,2-6H2,1H3,(H,15,17)
InChIKeyJXBBOMDHWXMAHG-UHFFFAOYSA-N
XLogP2.21
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hexylamino)pyrazine-2,5-dicarbonitrile?
The IUPAC name of 3-(hexylamino)pyrazine-2,5-dicarbonitrile (CID 57334415) is 3-(hexylamino)pyrazine-2,5-dicarbonitrile.
What is the SMILES notation for 3-(hexylamino)pyrazine-2,5-dicarbonitrile?
The canonical SMILES for 3-(hexylamino)pyrazine-2,5-dicarbonitrile is CCCCCCNc1nc(C#N)cnc1C#N.
What is the InChIKey of 3-(hexylamino)pyrazine-2,5-dicarbonitrile?
The InChIKey is JXBBOMDHWXMAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-2-3-4-5-6-15-12-11(8-14)16-9-10(7-13)17-12/h9H,2-6H2,1H3,(H,15,17).
What are the key properties of 3-(hexylamino)pyrazine-2,5-dicarbonitrile?
3-(hexylamino)pyrazine-2,5-dicarbonitrile has a molecular weight of 229.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)pyrazine-2,5-dicarbonitrile is sourced from PubChem (CID 57334415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).