3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid

C12H13ClN4O4 — CID 134457065

IUPAC3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid
SMILESCOCCN(CCC=O)c1nc(C(=O)O)c(Cl)nc1C#N
InChIInChI=1S/C12H13ClN4O4/c1-21-6-4-17(3-2-5-18)11-8(7-14)15-10(13)9(16-11)12(19)20/h5H,2-4,6H2,1H3,(H,19,20)
InChIKeyPZSYOLYGOUFTCV-UHFFFAOYSA-N
MW312.71 g/mol
LogP0.74
Rot. Bonds8

About 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid

3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid (PubChem CID 134457065) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid
PubChem CID134457065
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid
SMILESCOCCN(CCC=O)c1nc(C(=O)O)c(Cl)nc1C#N
InChIInChI=1S/C12H13ClN4O4/c1-21-6-4-17(3-2-5-18)11-8(7-14)15-10(13)9(16-11)12(19)20/h5H,2-4,6H2,1H3,(H,19,20)
InChIKeyPZSYOLYGOUFTCV-UHFFFAOYSA-N
XLogP0.74
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid (CID 134457065) is 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid is COCCN(CCC=O)c1nc(C(=O)O)c(Cl)nc1C#N.
What is the InChIKey of 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is PZSYOLYGOUFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4/c1-21-6-4-17(3-2-5-18)11-8(7-14)15-10(13)9(16-11)12(19)20/h5H,2-4,6H2,1H3,(H,19,20).
What are the key properties of 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid?
3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 134457065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).