4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid

C13H12N4O3 — CID 59471917

IUPAC4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid
SMILESCNC(=O)c1nc(-c2ccc(C(=O)O)cc2)cnc1N
InChIInChI=1S/C13H12N4O3/c1-15-12(18)10-11(14)16-6-9(17-10)7-2-4-8(5-3-7)13(19)20/h2-6H,1H3,(H2,14,16)(H,15,18)(H,19,20)
InChIKeyMBQIIXKUZRHOEG-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.78
Rot. Bonds3

About 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid

4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid (PubChem CID 59471917) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid
PubChem CID59471917
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid
SMILESCNC(=O)c1nc(-c2ccc(C(=O)O)cc2)cnc1N
InChIInChI=1S/C13H12N4O3/c1-15-12(18)10-11(14)16-6-9(17-10)7-2-4-8(5-3-7)13(19)20/h2-6H,1H3,(H2,14,16)(H,15,18)(H,19,20)
InChIKeyMBQIIXKUZRHOEG-UHFFFAOYSA-N
XLogP0.78
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid (CID 59471917) is 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid is CNC(=O)c1nc(-c2ccc(C(=O)O)cc2)cnc1N.
What is the InChIKey of 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid?
The InChIKey is MBQIIXKUZRHOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-15-12(18)10-11(14)16-6-9(17-10)7-2-4-8(5-3-7)13(19)20/h2-6H,1H3,(H2,14,16)(H,15,18)(H,19,20).
What are the key properties of 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid?
4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid has a molecular weight of 272.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 59471917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).