ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate

C21H24N2O3Si — CID 169390432

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C21H24N2O3Si/c1-6-25-21(24)18-14(2)26-20(23)17(13-22)19(18)16-9-7-15(8-10-16)11-12-27(3,4)5/h7-10,19H,6,23H2,1-5H3
InChIKeyNFQKXHQKVZJPHY-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.56
Rot. Bonds3

About ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169390432) has the molecular formula C21H24N2O3Si and a molecular weight of 380.52 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID169390432
Molecular FormulaC21H24N2O3Si
Molecular Weight380.52 g/mol
Exact Mass380.16
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C21H24N2O3Si/c1-6-25-21(24)18-14(2)26-20(23)17(13-22)19(18)16-9-7-15(8-10-16)11-12-27(3,4)5/h7-10,19H,6,23H2,1-5H3
InChIKeyNFQKXHQKVZJPHY-UHFFFAOYSA-N
XLogP3.56
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-(4-hex-1-ynylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392378
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate (CID 169390432) is ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is NFQKXHQKVZJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3Si/c1-6-25-21(24)18-14(2)26-20(23)17(13-22)19(18)16-9-7-15(8-10-16)11-12-27(3,4)5/h7-10,19H,6,23H2,1-5H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 380.52 g/mol, XLogP of 3.56, 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-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).