3-(benzylamino)pyrazine-2-carboxylic acid

C12H11N3O2 — CID 62709587

IUPAC3-(benzylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccccc1
InChIInChI=1S/C12H11N3O2/c16-12(17)10-11(14-7-6-13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKeyMHTULGIGUUTWKJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.79
Rot. Bonds4

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

3-(benzylamino)pyrazine-2-carboxylic acid (PubChem CID 62709587) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-(benzylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzylamino)pyrazine-2-carboxylic acid
PubChem CID62709587
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-(benzylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccccc1
InChIInChI=1S/C12H11N3O2/c16-12(17)10-11(14-7-6-13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKeyMHTULGIGUUTWKJ-UHFFFAOYSA-N
XLogP1.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(benzylamino)pyrazine-2-carboxylic acid (CID 62709587) is 3-(benzylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(benzylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(benzylamino)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)pyrazine-2-carboxylic acid?
The InChIKey is MHTULGIGUUTWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)10-11(14-7-6-13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,16,17).
What are the key properties of 3-(benzylamino)pyrazine-2-carboxylic acid?
3-(benzylamino)pyrazine-2-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 62709587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).