2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid

C21H21N3O5 — CID 170790056

IUPAC2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid
SMILESCOc1ccc(CNc2ncc(-c3ccccc3)n(CC(=O)O)c2=O)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-28-16-9-8-15(18(10-16)29-2)11-22-20-21(27)24(13-19(25)26)17(12-23-20)14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyDSOBQDIOPMAUBX-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.62
Rot. Bonds8

About 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid

2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid (PubChem CID 170790056) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid
PubChem CID170790056
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid
SMILESCOc1ccc(CNc2ncc(-c3ccccc3)n(CC(=O)O)c2=O)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-28-16-9-8-15(18(10-16)29-2)11-22-20-21(27)24(13-19(25)26)17(12-23-20)14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyDSOBQDIOPMAUBX-UHFFFAOYSA-N
XLogP2.62
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67333483
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
2-[[7-[(2,4-dimethoxyphenyl)methylamino]-1-methylpyrazolo[5,4-c]pyridin-4-yl]amino]-2-oxoacetic acid
CID 171619257
1-ethyl-6-(4-methoxyphenyl)-3-(2-phenylethylamino)pyrazin-2-one
CID 142097212
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 104923949

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid (CID 170790056) is 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid is COc1ccc(CNc2ncc(-c3ccccc3)n(CC(=O)O)c2=O)c(OC)c1.
What is the InChIKey of 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
The InChIKey is DSOBQDIOPMAUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-16-9-8-15(18(10-16)29-2)11-22-20-21(27)24(13-19(25)26)17(12-23-20)14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dimethoxyphenyl)methylamino]-2-oxo-6-phenylpyrazin-1-yl]acetic acid is sourced from PubChem (CID 170790056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).