3-(butylamino)pyrazine-2-carboxylic acid

C9H13N3O2 — CID 62711466

IUPAC3-(butylamino)pyrazine-2-carboxylic acid
SMILESCCCCNc1nccnc1C(=O)O
InChIInChI=1S/C9H13N3O2/c1-2-3-4-11-8-7(9(13)14)10-5-6-12-8/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyNLVAPUHSAFGRNE-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.39
Rot. Bonds5

About 3-(butylamino)pyrazine-2-carboxylic acid

3-(butylamino)pyrazine-2-carboxylic acid (PubChem CID 62711466) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(butylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(butylamino)pyrazine-2-carboxylic acid
PubChem CID62711466
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-(butylamino)pyrazine-2-carboxylic acid
SMILESCCCCNc1nccnc1C(=O)O
InChIInChI=1S/C9H13N3O2/c1-2-3-4-11-8-7(9(13)14)10-5-6-12-8/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyNLVAPUHSAFGRNE-UHFFFAOYSA-N
XLogP1.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(butylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(butylamino)pyrazine-2-carboxylic acid (CID 62711466) is 3-(butylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(butylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(butylamino)pyrazine-2-carboxylic acid is CCCCNc1nccnc1C(=O)O.
What is the InChIKey of 3-(butylamino)pyrazine-2-carboxylic acid?
The InChIKey is NLVAPUHSAFGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-3-4-11-8-7(9(13)14)10-5-6-12-8/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-(butylamino)pyrazine-2-carboxylic acid?
3-(butylamino)pyrazine-2-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 62711466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).