3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid

C18H14N4O3 — CID 46833743

IUPAC3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2cccc(C(=O)O)c2)nc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H14N4O3/c19-16-15(17(23)21-13-7-2-1-3-8-13)22-14(10-20-16)11-5-4-6-12(9-11)18(24)25/h1-10H,(H2,19,20)(H,21,23)(H,24,25)
InChIKeyGDDFWZFJVDGKEP-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.68
Rot. Bonds4

About 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid

3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid (PubChem CID 46833743) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid
PubChem CID46833743
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2cccc(C(=O)O)c2)nc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H14N4O3/c19-16-15(17(23)21-13-7-2-1-3-8-13)22-14(10-20-16)11-5-4-6-12(9-11)18(24)25/h1-10H,(H2,19,20)(H,21,23)(H,24,25)
InChIKeyGDDFWZFJVDGKEP-UHFFFAOYSA-N
XLogP2.68
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid (CID 46833743) is 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid is Nc1ncc(-c2cccc(C(=O)O)c2)nc1C(=O)Nc1ccccc1.
What is the InChIKey of 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
The InChIKey is GDDFWZFJVDGKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c19-16-15(17(23)21-13-7-2-1-3-8-13)22-14(10-20-16)11-5-4-6-12(9-11)18(24)25/h1-10H,(H2,19,20)(H,21,23)(H,24,25).
What are the key properties of 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid has a molecular weight of 334.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 46833743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).