ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate

C14H18N4O2 — CID 2795912

IUPACethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C)nc1N1CCNCC1
InChIInChI=1S/C14H18N4O2/c1-3-20-14(19)12-8-11(9-15)10(2)17-13(12)18-6-4-16-5-7-18/h8,16H,3-7H2,1-2H3
InChIKeyGJWLMJKBRLNVMS-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.85
Rot. Bonds3

About ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate

ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate (PubChem CID 2795912) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate
PubChem CID2795912
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C)nc1N1CCNCC1
InChIInChI=1S/C14H18N4O2/c1-3-20-14(19)12-8-11(9-15)10(2)17-13(12)18-6-4-16-5-7-18/h8,16H,3-7H2,1-2H3
InChIKeyGJWLMJKBRLNVMS-UHFFFAOYSA-N
XLogP0.85
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate (CID 2795912) is ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(C)nc1N1CCNCC1.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate?
The InChIKey is GJWLMJKBRLNVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-20-14(19)12-8-11(9-15)10(2)17-13(12)18-6-4-16-5-7-18/h8,16H,3-7H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-piperazin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 2795912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).