4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid

C13H19N3O4 — CID 115438674

IUPAC4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCOc1cncc(NCC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C13H19N3O4/c1-2-20-11-8-14-7-10(16-11)15-9-13(12(17)18)3-5-19-6-4-13/h7-8H,2-6,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyPGULQQDJXHYTHP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.17
Rot. Bonds6

About 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid

4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438674) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438674
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCOc1cncc(NCC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C13H19N3O4/c1-2-20-11-8-14-7-10(16-11)15-9-13(12(17)18)3-5-19-6-4-13/h7-8H,2-6,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyPGULQQDJXHYTHP-UHFFFAOYSA-N
XLogP1.17
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(6-ethoxypyrazin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450341
4-[[(6-propoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
CID 115438744
4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxamide
CID 133430656
1-[[(6-propoxypyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436121
1-[[(6-methoxypyrazin-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309144
3-[(6-ethoxypyrazin-2-yl)amino]oxolane-3-carboxylic acid
CID 64889450
1-[[(6-methoxypyrazin-2-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441154
4-[(6-methoxypyrazin-2-yl)amino]oxane-4-carboxylic acid
CID 113280252
2-[1-[(6-ethoxypyrazin-2-yl)amino]cyclohexyl]acetic acid
CID 64701575
2-[1-[[(6-propoxypyrazin-2-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162308
1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid
CID 114474633
4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid
CID 115438822

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid (CID 115438674) is 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid is CCOc1cncc(NCC2(C(=O)O)CCOCC2)n1.
What is the InChIKey of 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is PGULQQDJXHYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-20-11-8-14-7-10(16-11)15-9-13(12(17)18)3-5-19-6-4-13/h7-8H,2-6,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).