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

C28H25N3O3 — CID 169390332

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O3/c1-3-33-28(32)25-19(2)34-27(30)24(18-29)26(25)20-14-16-23(17-15-20)31(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,26H,3,30H2,1-2H3
InChIKeyGYFMAKXUQIGWSJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.80
Rot. Bonds6

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

ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169390332) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
PubChem CID169390332
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O3/c1-3-33-28(32)25-19(2)34-27(30)24(18-29)26(25)20-14-16-23(17-15-20)31(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,26H,3,30H2,1-2H3
InChIKeyGYFMAKXUQIGWSJ-UHFFFAOYSA-N
XLogP5.80
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate
CID 169391270
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337
2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
CID 169391004
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
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-(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 (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390872
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate (CID 169390332) is ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is GYFMAKXUQIGWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-3-33-28(32)25-19(2)34-27(30)24(18-29)26(25)20-14-16-23(17-15-20)31(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,26H,3,30H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 5.80, 6 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-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).