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

C21H19N3O4 — CID 3379299

IUPACethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)OC(N)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H19N3O4/c1-3-27-21(25)18-17(14-5-4-10-24-12-14)16(11-22)20(23)28-19(18)13-6-8-15(26-2)9-7-13/h4-10,12,17H,3,23H2,1-2H3
InChIKeySTLFPMADNKLVFJ-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate (PubChem CID 3379299) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
PubChem CID3379299
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)OC(N)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H19N3O4/c1-3-27-21(25)18-17(14-5-4-10-24-12-14)16(11-22)20(23)28-19(18)13-6-8-15(26-2)9-7-13/h4-10,12,17H,3,23H2,1-2H3
InChIKeySTLFPMADNKLVFJ-UHFFFAOYSA-N
XLogP2.87
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate (CID 3379299) is ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)OC(N)=C(C#N)C1c1cccnc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The InChIKey is STLFPMADNKLVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-27-21(25)18-17(14-5-4-10-24-12-14)16(11-22)20(23)28-19(18)13-6-8-15(26-2)9-7-13/h4-10,12,17H,3,23H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3379299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).