ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate

C20H22N4O2 — CID 1489433

IUPACethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1-c1ccccc1
InChIInChI=1S/C20H22N4O2/c1-3-26-20(25)17-13-16(14-21)19(24-11-9-23(2)10-12-24)22-18(17)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyNGXDEHLJEPUDCL-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.55
Rot. Bonds4

About ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate

ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate (PubChem CID 1489433) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate
PubChem CID1489433
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nameethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1-c1ccccc1
InChIInChI=1S/C20H22N4O2/c1-3-26-20(25)17-13-16(14-21)19(24-11-9-23(2)10-12-24)22-18(17)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyNGXDEHLJEPUDCL-UHFFFAOYSA-N
XLogP2.55
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate (CID 1489433) is ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate?
The InChIKey is NGXDEHLJEPUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-26-20(25)17-13-16(14-21)19(24-11-9-23(2)10-12-24)22-18(17)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate?
ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(4-methylpiperazin-1-yl)-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 1489433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).