ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate

C18H19N3O5 — CID 2865198

IUPACethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2cccnc2)C(C#N)=C(N)O1
InChIInChI=1S/C18H19N3O5/c1-3-24-14(22)8-13-16(18(23)25-4-2)15(11-6-5-7-21-10-11)12(9-19)17(20)26-13/h5-7,10,15H,3-4,8,20H2,1-2H3
InChIKeyXRRDWHLWBRCGAX-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.66
Rot. Bonds6

About ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate (PubChem CID 2865198) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
PubChem CID2865198
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2cccnc2)C(C#N)=C(N)O1
InChIInChI=1S/C18H19N3O5/c1-3-24-14(22)8-13-16(18(23)25-4-2)15(11-6-5-7-21-10-11)12(9-19)17(20)26-13/h5-7,10,15H,3-4,8,20H2,1-2H3
InChIKeyXRRDWHLWBRCGAX-UHFFFAOYSA-N
XLogP1.66
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate (CID 2865198) is ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C(c2cccnc2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The InChIKey is XRRDWHLWBRCGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-24-14(22)8-13-16(18(23)25-4-2)15(11-6-5-7-21-10-11)12(9-19)17(20)26-13/h5-7,10,15H,3-4,8,20H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2865198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).