[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C11H12N4O3 — CID 8634410

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)NCCC#N)cn1
InChIInChI=1S/C11H12N4O3/c1-8-5-15-9(6-14-8)11(17)18-7-10(16)13-4-2-3-12/h5-6H,2,4,7H2,1H3,(H,13,16)
InChIKeyKGFZYNXMISAFKO-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.03
Rot. Bonds5

About [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 8634410) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID8634410
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)NCCC#N)cn1
InChIInChI=1S/C11H12N4O3/c1-8-5-15-9(6-14-8)11(17)18-7-10(16)13-4-2-3-12/h5-6H,2,4,7H2,1H3,(H,13,16)
InChIKeyKGFZYNXMISAFKO-UHFFFAOYSA-N
XLogP-0.03
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[[2-(5-methylpyrazine-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524473
[2-(2-cyanoethylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985513
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199840
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511483
[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2356445
[2-(cyclopentylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 4137428
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693222
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 5-methylpyrazine-2-carboxylate
CID 30583280
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950190
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2338086
(2-benzamido-2-oxoethyl) 5-methylpyrazine-2-carboxylate
CID 7950061
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 8634410) is [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)NCCC#N)cn1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is KGFZYNXMISAFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8-5-15-9(6-14-8)11(17)18-7-10(16)13-4-2-3-12/h5-6H,2,4,7H2,1H3,(H,13,16).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 248.24 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 8634410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).