5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid

C16H18N4O4 — CID 122053124

IUPAC5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid
SMILESCN(C)C(=O)COc1cccc(CNc2cnc(C(=O)O)cn2)c1
InChIInChI=1S/C16H18N4O4/c1-20(2)15(21)10-24-12-5-3-4-11(6-12)7-18-14-9-17-13(8-19-14)16(22)23/h3-6,8-9H,7,10H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyDVANDINJVGENLE-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.25
Rot. Bonds7

About 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid

5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122053124) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122053124
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid
SMILESCN(C)C(=O)COc1cccc(CNc2cnc(C(=O)O)cn2)c1
InChIInChI=1S/C16H18N4O4/c1-20(2)15(21)10-24-12-5-3-4-11(6-12)7-18-14-9-17-13(8-19-14)16(22)23/h3-6,8-9H,7,10H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyDVANDINJVGENLE-UHFFFAOYSA-N
XLogP1.25
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[3-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenoxy]acetamide
CID 133338780
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484
N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
CID 52679230
2-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111738498
3-amino-N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]propanamide;hydrochloride
CID 119283198
5-[[3-(2-methoxyethoxy)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120688954
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
1-amino-N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119283211
2-[3-[[(6-bromoquinazolin-4-yl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 87021134
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111357047
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]pyrazine-2-carboxylic acid
CID 122047818
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid (CID 122053124) is 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid is CN(C)C(=O)COc1cccc(CNc2cnc(C(=O)O)cn2)c1.
What is the InChIKey of 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is DVANDINJVGENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-20(2)15(21)10-24-12-5-3-4-11(6-12)7-18-14-9-17-13(8-19-14)16(22)23/h3-6,8-9H,7,10H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid?
5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).