3-N-but-3-ynylpyrazine-2,3-diamine

C8H10N4 — CID 103662522

IUPAC3-N-but-3-ynylpyrazine-2,3-diamine
SMILESC#CCCNc1nccnc1N
InChIInChI=1S/C8H10N4/c1-2-3-4-11-8-7(9)10-5-6-12-8/h1,5-6H,3-4H2,(H2,9,10)(H,11,12)
InChIKeyWGUCKQVSADINML-UHFFFAOYSA-N
MW162.20 g/mol
LogP0.49
Rot. Bonds3

About 3-N-but-3-ynylpyrazine-2,3-diamine

3-N-but-3-ynylpyrazine-2,3-diamine (PubChem CID 103662522) has the molecular formula C8H10N4 and a molecular weight of 162.20 g/mol. Its IUPAC name is 3-N-but-3-ynylpyrazine-2,3-diamine.

Molecular Properties

Compound Name3-N-but-3-ynylpyrazine-2,3-diamine
PubChem CID103662522
Molecular FormulaC8H10N4
Molecular Weight162.20 g/mol
Exact Mass162.09
IUPAC Name3-N-but-3-ynylpyrazine-2,3-diamine
SMILESC#CCCNc1nccnc1N
InChIInChI=1S/C8H10N4/c1-2-3-4-11-8-7(9)10-5-6-12-8/h1,5-6H,3-4H2,(H2,9,10)(H,11,12)
InChIKeyWGUCKQVSADINML-UHFFFAOYSA-N
XLogP0.49
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 50.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-N-but-3-ynylpyrazine-2,3-diamine?
The IUPAC name of 3-N-but-3-ynylpyrazine-2,3-diamine (CID 103662522) is 3-N-but-3-ynylpyrazine-2,3-diamine.
What is the SMILES notation for 3-N-but-3-ynylpyrazine-2,3-diamine?
The canonical SMILES for 3-N-but-3-ynylpyrazine-2,3-diamine is C#CCCNc1nccnc1N.
What is the InChIKey of 3-N-but-3-ynylpyrazine-2,3-diamine?
The InChIKey is WGUCKQVSADINML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4/c1-2-3-4-11-8-7(9)10-5-6-12-8/h1,5-6H,3-4H2,(H2,9,10)(H,11,12).
What are the key properties of 3-N-but-3-ynylpyrazine-2,3-diamine?
3-N-but-3-ynylpyrazine-2,3-diamine has a molecular weight of 162.20 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-but-3-ynylpyrazine-2,3-diamine is sourced from PubChem (CID 103662522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).