ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate

C17H17N3O2 — CID 663782

IUPACethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C
InChIInChI=1S/C17H17N3O2/c1-3-22-17(21)15-9-14(10-18)16(20-12(15)2)19-11-13-7-5-4-6-8-13/h4-9H,3,11H2,1-2H3,(H,19,20)
InChIKeyRZEINOPOLDPXRL-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.05
Rot. Bonds5

About ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 663782) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID663782
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C
InChIInChI=1S/C17H17N3O2/c1-3-22-17(21)15-9-14(10-18)16(20-12(15)2)19-11-13-7-5-4-6-8-13/h4-9H,3,11H2,1-2H3,(H,19,20)
InChIKeyRZEINOPOLDPXRL-UHFFFAOYSA-N
XLogP3.05
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate (CID 663782) is ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C.
What is the InChIKey of ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is RZEINOPOLDPXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-22-17(21)15-9-14(10-18)16(20-12(15)2)19-11-13-7-5-4-6-8-13/h4-9H,3,11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 663782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).