3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid

C9H13N3O3 — CID 106844182

IUPAC3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCCCCO
InChIInChI=1S/C9H13N3O3/c13-6-2-1-3-11-8-7(9(14)15)10-4-5-12-8/h4-5,13H,1-3,6H2,(H,11,12)(H,14,15)
InChIKeyVJJKQLFTCSMSBA-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.36
Rot. Bonds6

About 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid

3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid (PubChem CID 106844182) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid
PubChem CID106844182
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCCCCO
InChIInChI=1S/C9H13N3O3/c13-6-2-1-3-11-8-7(9(14)15)10-4-5-12-8/h4-5,13H,1-3,6H2,(H,11,12)(H,14,15)
InChIKeyVJJKQLFTCSMSBA-UHFFFAOYSA-N
XLogP0.36
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(dimethylamino)ethylamino]pyrazine-2-carboxylic acid
CID 62711461
3-(3-pyrazol-1-ylpropylamino)pyrazine-2-carboxylic acid
CID 113413256
3-[2-[ethyl(methyl)amino]ethylamino]pyrazine-2-carboxylic acid
CID 62710303
3-(2,2-difluoroethylamino)pyrazine-2-carboxylic acid
CID 115408711
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazine-2-carboxylic acid
CID 115455530
3-[2-(dimethylsulfamoyl)ethylamino]pyrazine-2-carboxylic acid
CID 114176023
3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
CID 62709932
3-(1,3-thiazol-2-ylmethylamino)pyrazine-2-carboxylic acid
CID 62709979
3-acetamidopyrazine-2-carboxylic acid
CID 10511603
3-[(2-methyl-2-methylsulfonylpropyl)amino]pyrazine-2-carboxylic acid
CID 79555289
5-[[3-(trifluoromethyl)-2-pyridinyl]amino]pentan-1-ol
CID 107302474
6-[[3-(trifluoromethyl)-2-pyridinyl]amino]hexan-1-ol
CID 103918216

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid (CID 106844182) is 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCCCCO.
What is the InChIKey of 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid?
The InChIKey is VJJKQLFTCSMSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-6-2-1-3-11-8-7(9(14)15)10-4-5-12-8/h4-5,13H,1-3,6H2,(H,11,12)(H,14,15).
What are the key properties of 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid?
3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 106844182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).