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

C19H19N3O5 — CID 169391456

IUPACethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)cc1OCC#N
InChIInChI=1S/C19H19N3O5/c1-4-25-19(23)16-11(2)27-18(22)14(10-21)17(16)13-6-5-12(24-3)9-15(13)26-8-7-20/h5-6,9,17H,4,8,22H2,1-3H3
InChIKeyAQVTZLPNIGHWLK-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391456) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391456
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Nameethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)cc1OCC#N
InChIInChI=1S/C19H19N3O5/c1-4-25-19(23)16-11(2)27-18(22)14(10-21)17(16)13-6-5-12(24-3)9-15(13)26-8-7-20/h5-6,9,17H,4,8,22H2,1-3H3
InChIKeyAQVTZLPNIGHWLK-UHFFFAOYSA-N
XLogP2.24
TPSA127.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391105
ethyl 6-amino-5-cyano-4-(5-methoxy-2-pyrazol-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390521
ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
CID 169390724
ethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169391456) is ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)cc1OCC#N.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is AQVTZLPNIGHWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-4-25-19(23)16-11(2)27-18(22)14(10-21)17(16)13-6-5-12(24-3)9-15(13)26-8-7-20/h5-6,9,17H,4,8,22H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).