2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid

C15H17N3O3 — CID 104547169

IUPAC2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)c1nccn(C)c1=O
InChIInChI=1S/C15H17N3O3/c1-17(13-14(19)18(2)10-8-16-13)9-7-11-5-3-4-6-12(11)15(20)21/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)
InChIKeyFJZYJGFMTWWKSR-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.16
Rot. Bonds5

About 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid

2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid (PubChem CID 104547169) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid
PubChem CID104547169
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)c1nccn(C)c1=O
InChIInChI=1S/C15H17N3O3/c1-17(13-14(19)18(2)10-8-16-13)9-7-11-5-3-4-6-12(11)15(20)21/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)
InChIKeyFJZYJGFMTWWKSR-UHFFFAOYSA-N
XLogP1.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761
2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid
CID 104548858
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 104601433
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
methyl 2-methyl-3-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62940103
phenyl N-chloro-N-(4-methyl-3-oxopyrazin-2-yl)carbamate
CID 57310459
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-methylamino]-1-methylpyrazin-2-one
CID 136519461
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
N'-hydroxy-3-(N-(4-methyl-3-oxopyrazin-2-yl)anilino)propanimidamide
CID 76981236

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid (CID 104547169) is 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)c1nccn(C)c1=O.
What is the InChIKey of 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid?
The InChIKey is FJZYJGFMTWWKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17(13-14(19)18(2)10-8-16-13)9-7-11-5-3-4-6-12(11)15(20)21/h3-6,8,10H,7,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid?
2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).