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

C13H17N5 — CID 57334416

IUPAC3-(heptylamino)pyrazine-2,5-dicarbonitrile
SMILESCCCCCCCNc1nc(C#N)cnc1C#N
InChIInChI=1S/C13H17N5/c1-2-3-4-5-6-7-16-13-12(9-15)17-10-11(8-14)18-13/h10H,2-7H2,1H3,(H,16,18)
InChIKeyGBMYMSHWVDNNCS-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.60
Rot. Bonds7

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

3-(heptylamino)pyrazine-2,5-dicarbonitrile (PubChem CID 57334416) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(heptylamino)pyrazine-2,5-dicarbonitrile.

Molecular Properties

Compound Name3-(heptylamino)pyrazine-2,5-dicarbonitrile
PubChem CID57334416
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name3-(heptylamino)pyrazine-2,5-dicarbonitrile
SMILESCCCCCCCNc1nc(C#N)cnc1C#N
InChIInChI=1S/C13H17N5/c1-2-3-4-5-6-7-16-13-12(9-15)17-10-11(8-14)18-13/h10H,2-7H2,1H3,(H,16,18)
InChIKeyGBMYMSHWVDNNCS-UHFFFAOYSA-N
XLogP2.60
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.60
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-(heptylamino)pyrazine-2,5-dicarbonitrile?
The IUPAC name of 3-(heptylamino)pyrazine-2,5-dicarbonitrile (CID 57334416) is 3-(heptylamino)pyrazine-2,5-dicarbonitrile.
What is the SMILES notation for 3-(heptylamino)pyrazine-2,5-dicarbonitrile?
The canonical SMILES for 3-(heptylamino)pyrazine-2,5-dicarbonitrile is CCCCCCCNc1nc(C#N)cnc1C#N.
What is the InChIKey of 3-(heptylamino)pyrazine-2,5-dicarbonitrile?
The InChIKey is GBMYMSHWVDNNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-3-4-5-6-7-16-13-12(9-15)17-10-11(8-14)18-13/h10H,2-7H2,1H3,(H,16,18).
What are the key properties of 3-(heptylamino)pyrazine-2,5-dicarbonitrile?
3-(heptylamino)pyrazine-2,5-dicarbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptylamino)pyrazine-2,5-dicarbonitrile is sourced from PubChem (CID 57334416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).