3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid

C13H18N4O4 — CID 67978994

IUPAC3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid
SMILESCCN(CC)c1nc(C(=O)O)c(N2CCC2)nc1C(=O)O
InChIInChI=1S/C13H18N4O4/c1-3-16(4-2)10-8(12(18)19)15-11(17-6-5-7-17)9(14-10)13(20)21/h3-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWUZHBIGCNMTEIZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.93
Rot. Bonds6

About 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid

3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid (PubChem CID 67978994) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid
PubChem CID67978994
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid
SMILESCCN(CC)c1nc(C(=O)O)c(N2CCC2)nc1C(=O)O
InChIInChI=1S/C13H18N4O4/c1-3-16(4-2)10-8(12(18)19)15-11(17-6-5-7-17)9(14-10)13(20)21/h3-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWUZHBIGCNMTEIZ-UHFFFAOYSA-N
XLogP0.93
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid?
The IUPAC name of 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid (CID 67978994) is 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid.
What is the SMILES notation for 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid?
The canonical SMILES for 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid is CCN(CC)c1nc(C(=O)O)c(N2CCC2)nc1C(=O)O.
What is the InChIKey of 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid?
The InChIKey is WUZHBIGCNMTEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-16(4-2)10-8(12(18)19)15-11(17-6-5-7-17)9(14-10)13(20)21/h3-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid?
3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-6-(diethylamino)pyrazine-2,5-dicarboxylic acid is sourced from PubChem (CID 67978994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).