[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C15H12N4O3 — CID 2356445

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cn1
InChIInChI=1S/C15H12N4O3/c1-10-7-18-13(8-17-10)15(21)22-9-14(20)19-12-4-2-11(6-16)3-5-12/h2-5,7-8H,9H2,1H3,(H,19,20)
InChIKeyXGXZRKDUZSBIJC-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.45
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2356445) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2356445
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cn1
InChIInChI=1S/C15H12N4O3/c1-10-7-18-13(8-17-10)15(21)22-9-14(20)19-12-4-2-11(6-16)3-5-12/h2-5,7-8H,9H2,1H3,(H,19,20)
InChIKeyXGXZRKDUZSBIJC-UHFFFAOYSA-N
XLogP1.45
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950221
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 7760622
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950114
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078
[2-(3-acetamidoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760422
[2-(3-methylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337979
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(3-acetylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337047
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199802
[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634410
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2338086

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2356445) is [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cn1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is XGXZRKDUZSBIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-10-7-18-13(8-17-10)15(21)22-9-14(20)19-12-4-2-11(6-16)3-5-12/h2-5,7-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2356445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).