2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid

C13H13N3O3 — CID 114570497

IUPAC2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNc1ncc[nH]c1=O
InChIInChI=1S/C13H13N3O3/c17-12-11(15-7-8-16-12)14-6-5-9-3-1-2-4-10(9)13(18)19/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXZXKNXMPKXDHDI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.12
Rot. Bonds5

About 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid

2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid (PubChem CID 114570497) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid
PubChem CID114570497
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNc1ncc[nH]c1=O
InChIInChI=1S/C13H13N3O3/c17-12-11(15-7-8-16-12)14-6-5-9-3-1-2-4-10(9)13(18)19/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXZXKNXMPKXDHDI-UHFFFAOYSA-N
XLogP1.12
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(furo[3,2-c]pyridin-4-ylamino)ethyl]benzoic acid
CID 106534878
2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid
CID 107056431
3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 162324418
3-[(2-methoxyphenyl)methylamino]-1H-pyrazin-2-one
CID 115650170
3-[3-(N-methylanilino)propylamino]-1H-pyrazin-2-one
CID 115656911
2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid
CID 104601596
3-chloro-2-[2-(2-methylphenyl)ethylamino]pyridine-4-carboxylic acid
CID 107062803
3-[2-(dimethylamino)ethylamino]-1H-pyrazin-2-one
CID 115897525
2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958951
3-[2-(3-methoxyphenyl)ethylamino]-1H-pyrazin-2-one
CID 103702655
2-[2-(but-2-enoylamino)ethyl]benzoic acid
CID 77022980
4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid
CID 115148987

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid (CID 114570497) is 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid is O=C(O)c1ccccc1CCNc1ncc[nH]c1=O.
What is the InChIKey of 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid?
The InChIKey is XZXKNXMPKXDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12-11(15-7-8-16-12)14-6-5-9-3-1-2-4-10(9)13(18)19/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid?
2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-oxo-1H-pyrazin-3-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 114570497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).