4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid

C13H13N3O2 — CID 65419247

IUPAC4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid
SMILESCc1cnc(C)c(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O2/c1-8-7-14-9(2)12(15-8)16-11-5-3-10(4-6-11)13(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyRKYNIMAMJXBWLJ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.54
Rot. Bonds3

About 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid

4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid (PubChem CID 65419247) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid
PubChem CID65419247
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid
SMILESCc1cnc(C)c(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O2/c1-8-7-14-9(2)12(15-8)16-11-5-3-10(4-6-11)13(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyRKYNIMAMJXBWLJ-UHFFFAOYSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid (CID 65419247) is 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid is Cc1cnc(C)c(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid?
The InChIKey is RKYNIMAMJXBWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-7-14-9(2)12(15-8)16-11-5-3-10(4-6-11)13(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid?
4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dimethylpyrazin-2-yl)amino]benzoic acid is sourced from PubChem (CID 65419247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).