4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid

C21H21N3O5 — CID 46926533

IUPAC4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKeyAOAAZBKGFGSOFM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.43
Rot. Bonds6

About 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid

4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid (PubChem CID 46926533) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid
PubChem CID46926533
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKeyAOAAZBKGFGSOFM-UHFFFAOYSA-N
XLogP3.43
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(3,4,5-Trimethoxyanilino)pyrazin-2-yl]benzamide
CID 11696578
(2R,3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)-2,3-dimethylpiperidine-4-carboxylic acid
CID 49837564
4-[3-Amino-6-(3,4,5-Trimethoxyphenyl)pyrazin-2-Yl]benzoic Acid
CID 46926534
1-[3-Amino-6-(3,4,5-Trimethoxyphenyl)pyrazin-2-Yl]piperidine-4-Carboxylic Acid
CID 46926535
[6-(3-Hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
CID 156583241
4-{6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}benzaldehyde
CID 11710340
4-[3-Amino-6-(3,4,5-Trimethoxyphenyl)pyrazin-2-Yl]-2-Methoxybenzoic Acid
CID 46926532
(3r,4r)-1-[3-Amino-6-(3,4,5-Trimethoxyphenyl)pyrazin-2-Yl]-3-Ethylpiperidine-4-Carboxylic Acid
CID 49837371
Ethyl 3-{6-[(3,4,5-trimethoxyphenyl)amino]pyrazin-2-yl}benzoate
CID 11603925
(S)-2-amino-3-(4-(5-(3,4-dimethoxybenzylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894504
(+)-(3R,4R)-1-(3-Amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)-3-methylpiperidine-4-carboxylic Acid
CID 49837368
4-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]benzoic acid
CID 77844637

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid (CID 46926533) is 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid is COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(C)c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid?
The InChIKey is AOAAZBKGFGSOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H2,22,23)(H,25,26).
What are the key properties of 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid?
4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid has a molecular weight of 395.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 46926533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).