ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate

C20H23N3O6 — CID 169391146

IUPACethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OC)cc1NC(C)=O
InChIInChI=1S/C20H23N3O6/c1-6-28-20(25)17-10(2)29-19(22)13(9-21)18(17)12-7-15(26-4)16(27-5)8-14(12)23-11(3)24/h7-8,18H,6,22H2,1-5H3,(H,23,24)
InChIKeyZQPAIZVGLINNNX-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.31
Rot. Bonds6

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

ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391146) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391146
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Nameethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OC)cc1NC(C)=O
InChIInChI=1S/C20H23N3O6/c1-6-28-20(25)17-10(2)29-19(22)13(9-21)18(17)12-7-15(26-4)16(27-5)8-14(12)23-11(3)24/h7-8,18H,6,22H2,1-5H3,(H,23,24)
InChIKeyZQPAIZVGLINNNX-UHFFFAOYSA-N
XLogP2.31
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391104
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
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-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392104
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391105
ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3442471
ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392842
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169391146) is ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OC)cc1NC(C)=O.
What is the InChIKey of ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ZQPAIZVGLINNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-6-28-20(25)17-10(2)29-19(22)13(9-21)18(17)12-7-15(26-4)16(27-5)8-14(12)23-11(3)24/h7-8,18H,6,22H2,1-5H3,(H,23,24).
What are the key properties of ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).