3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid

C12H10N4O4 — CID 24768043

IUPAC3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid
SMILESNc1nc(-c2ccc(C(=O)O)cc2)c(N)nc1C(=O)O
InChIInChI=1S/C12H10N4O4/c13-9-7(15-10(14)8(16-9)12(19)20)5-1-3-6(4-2-5)11(17)18/h1-4H,(H2,13,16)(H2,14,15)(H,17,18)(H,19,20)
InChIKeyAXXIZVILGHBGHF-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.70
Rot. Bonds3

About 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid

3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid (PubChem CID 24768043) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid
PubChem CID24768043
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid
SMILESNc1nc(-c2ccc(C(=O)O)cc2)c(N)nc1C(=O)O
InChIInChI=1S/C12H10N4O4/c13-9-7(15-10(14)8(16-9)12(19)20)5-1-3-6(4-2-5)11(17)18/h1-4H,(H2,13,16)(H2,14,15)(H,17,18)(H,19,20)
InChIKeyAXXIZVILGHBGHF-UHFFFAOYSA-N
XLogP0.70
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid (CID 24768043) is 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid is Nc1nc(-c2ccc(C(=O)O)cc2)c(N)nc1C(=O)O.
What is the InChIKey of 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid?
The InChIKey is AXXIZVILGHBGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c13-9-7(15-10(14)8(16-9)12(19)20)5-1-3-6(4-2-5)11(17)18/h1-4H,(H2,13,16)(H2,14,15)(H,17,18)(H,19,20).
What are the key properties of 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid?
3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 24768043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).