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

C18H20N2O5 — CID 169391104

IUPACethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(C)cc1O
InChIInChI=1S/C18H20N2O5/c1-5-24-18(22)15-10(3)25-17(20)12(8-19)16(15)11-7-14(23-4)9(2)6-13(11)21/h6-7,16,21H,5,20H2,1-4H3
InChIKeyWQEYWGUNYVZDGN-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.35
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391104) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391104
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(C)cc1O
InChIInChI=1S/C18H20N2O5/c1-5-24-18(22)15-10(3)25-17(20)12(8-19)16(15)11-7-14(23-4)9(2)6-13(11)21/h6-7,16,21H,5,20H2,1-4H3
InChIKeyWQEYWGUNYVZDGN-UHFFFAOYSA-N
XLogP2.35
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391146
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391105
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-ethoxy-4-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390591
[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-(2-methoxy-4-morpholin-4-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4238786
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
ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 997031
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169391104) is ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(C)cc1O.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is WQEYWGUNYVZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-5-24-18(22)15-10(3)25-17(20)12(8-19)16(15)11-7-14(23-4)9(2)6-13(11)21/h6-7,16,21H,5,20H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).