6-(but-3-ynylamino)pyrazine-2-carbonitrile

C9H8N4 — CID 164644069

IUPAC6-(but-3-ynylamino)pyrazine-2-carbonitrile
SMILESC#CCCNc1cncc(C#N)n1
InChIInChI=1S/C9H8N4/c1-2-3-4-12-9-7-11-6-8(5-10)13-9/h1,6-7H,3-4H2,(H,12,13)
InChIKeyXRASWJGPRFGHCO-UHFFFAOYSA-N
MW172.19 g/mol
LogP0.78
Rot. Bonds3

About 6-(but-3-ynylamino)pyrazine-2-carbonitrile

6-(but-3-ynylamino)pyrazine-2-carbonitrile (PubChem CID 164644069) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 6-(but-3-ynylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(but-3-ynylamino)pyrazine-2-carbonitrile
PubChem CID164644069
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name6-(but-3-ynylamino)pyrazine-2-carbonitrile
SMILESC#CCCNc1cncc(C#N)n1
InChIInChI=1S/C9H8N4/c1-2-3-4-12-9-7-11-6-8(5-10)13-9/h1,6-7H,3-4H2,(H,12,13)
InChIKeyXRASWJGPRFGHCO-UHFFFAOYSA-N
XLogP0.78
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynylpyrazin-2-amine
CID 14086948
6-chloro-N-hex-5-ynylpyrazin-2-amine
CID 103757390
3-[[6-(ethylamino)pyrazin-2-yl]amino]propanenitrile
CID 126986977
6-[(2-methoxy-2-methylpropyl)amino]pyrazine-2-carbonitrile
CID 167788703
6-(piperidin-1-ylamino)pyrazine-2-carbonitrile
CID 12506289
6-[(4-bromo-1H-pyrrol-2-yl)methylamino]pyrazine-2-carbonitrile
CID 166367555
N-but-3-ynyl-5-methylpyridazin-3-amine
CID 106549778
6-(3-cyanopropylamino)pyridine-2-carbonitrile
CID 130778540
6-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]pyrazine-2-carbonitrile
CID 164632328
6-[2-(1H-imidazol-5-yl)ethylamino]pyridine-2-carbonitrile
CID 65232033
6-methylpyrazine-2-carbonitrile
CID 23273385
6-chloro-N-prop-2-ynylpyrazin-2-amine
CID 107268148

Frequently Asked Questions

What is the IUPAC name of 6-(but-3-ynylamino)pyrazine-2-carbonitrile?
The IUPAC name of 6-(but-3-ynylamino)pyrazine-2-carbonitrile (CID 164644069) is 6-(but-3-ynylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(but-3-ynylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 6-(but-3-ynylamino)pyrazine-2-carbonitrile is C#CCCNc1cncc(C#N)n1.
What is the InChIKey of 6-(but-3-ynylamino)pyrazine-2-carbonitrile?
The InChIKey is XRASWJGPRFGHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c1-2-3-4-12-9-7-11-6-8(5-10)13-9/h1,6-7H,3-4H2,(H,12,13).
What are the key properties of 6-(but-3-ynylamino)pyrazine-2-carbonitrile?
6-(but-3-ynylamino)pyrazine-2-carbonitrile has a molecular weight of 172.19 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-3-ynylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 164644069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).