ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate

C19H21N3O4 — CID 2839319

IUPACethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H21N3O4/c1-4-15-17(19(24)25-5-2)16(14(10-20)18(21)26-15)12-6-8-13(9-7-12)22-11(3)23/h6-9,16H,4-5,21H2,1-3H3,(H,22,23)
InChIKeyPBEPVECQKHVZAT-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate

ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 2839319) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate
PubChem CID2839319
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nameethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H21N3O4/c1-4-15-17(19(24)25-5-2)16(14(10-20)18(21)26-15)12-6-8-13(9-7-12)22-11(3)23/h6-9,16H,4-5,21H2,1-3H3,(H,22,23)
InChIKeyPBEPVECQKHVZAT-UHFFFAOYSA-N
XLogP2.68
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate (CID 2839319) is ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is PBEPVECQKHVZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-4-15-17(19(24)25-5-2)16(14(10-20)18(21)26-15)12-6-8-13(9-7-12)22-11(3)23/h6-9,16H,4-5,21H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamidophenyl)-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2839319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).