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

C17H18N2O3 — CID 2839141

IUPACethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1
InChIInChI=1S/C17H18N2O3/c1-4-21-17(20)14-11(3)22-16(19)13(9-18)15(14)12-7-5-6-10(2)8-12/h5-8,15H,4,19H2,1-3H3
InChIKeyHYPHURACKKXCLL-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.64
Rot. Bonds3

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

ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate (PubChem CID 2839141) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
PubChem CID2839141
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1
InChIInChI=1S/C17H18N2O3/c1-4-21-17(20)14-11(3)22-16(19)13(9-18)15(14)12-7-5-6-10(2)8-12/h5-8,15H,4,19H2,1-3H3
InChIKeyHYPHURACKKXCLL-UHFFFAOYSA-N
XLogP2.64
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate (CID 2839141) is ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is HYPHURACKKXCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-4-21-17(20)14-11(3)22-16(19)13(9-18)15(14)12-7-5-6-10(2)8-12/h5-8,15H,4,19H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 2839141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).