ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate

C20H17N3O3 — CID 3122238

IUPACethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccncc1
InChIInChI=1S/C20H17N3O3/c1-2-25-20(24)17-16(13-8-10-23-11-9-13)15(12-21)19(22)26-18(17)14-6-4-3-5-7-14/h3-11,16H,2,22H2,1H3
InChIKeyIDQNMTXQXYTHTB-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.86
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate (PubChem CID 3122238) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
PubChem CID3122238
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Nameethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccncc1
InChIInChI=1S/C20H17N3O3/c1-2-25-20(24)17-16(13-8-10-23-11-9-13)15(12-21)19(22)26-18(17)14-6-4-3-5-7-14/h3-11,16H,2,22H2,1H3
InChIKeyIDQNMTXQXYTHTB-UHFFFAOYSA-N
XLogP2.86
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate (CID 3122238) is ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccncc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The InChIKey is IDQNMTXQXYTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-2-25-20(24)17-16(13-8-10-23-11-9-13)15(12-21)19(22)26-18(17)14-6-4-3-5-7-14/h3-11,16H,2,22H2,1H3.
What are the key properties of ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3122238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).