[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C16H14N4O3 — CID 7950114

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cn1
InChIInChI=1S/C16H14N4O3/c1-10-8-19-14(9-18-10)16(22)23-11(2)15(21)20-13-5-3-12(7-17)4-6-13/h3-6,8-9,11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyKJKKATLSFKDSBA-NSHDSACASA-N
MW310.31 g/mol
LogP1.84
Rot. Bonds4

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 7950114) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID7950114
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cn1
InChIInChI=1S/C16H14N4O3/c1-10-8-19-14(9-18-10)16(22)23-11(2)15(21)20-13-5-3-12(7-17)4-6-13/h3-6,8-9,11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyKJKKATLSFKDSBA-NSHDSACASA-N
XLogP1.84
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18078044
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950100
[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2356445
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 42972971
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950097
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504822
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563079
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 7950114) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cn1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is KJKKATLSFKDSBA-NSHDSACASA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10-8-19-14(9-18-10)16(22)23-11(2)15(21)20-13-5-3-12(7-17)4-6-13/h3-6,8-9,11H,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).