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

C21H21N3O6 — CID 46926532

IUPAC4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O
InChIInChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKeyQYMUPWSODGEMOO-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.13
Rot. Bonds7

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

4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid (PubChem CID 46926532) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid
PubChem CID46926532
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O
InChIInChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKeyQYMUPWSODGEMOO-UHFFFAOYSA-N
XLogP3.13
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-Methylbenzoic Acid
CID 46926533
(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
N'-[(2,4,5-trimethoxybenzoyl)oxy]pyridine-2-carboximidamide
CID 9587715

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid (CID 46926532) is 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid is COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O.
What is the InChIKey of 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid?
The InChIKey is QYMUPWSODGEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/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-methoxybenzoic acid?
4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid has a molecular weight of 411.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 46926532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).