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

C17H17BrN2O4 — CID 169390349

IUPACethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)ccc1Br
InChIInChI=1S/C17H17BrN2O4/c1-4-23-17(21)14-9(2)24-16(20)12(8-19)15(14)11-7-10(22-3)5-6-13(11)18/h5-7,15H,4,20H2,1-3H3
InChIKeyWRQRKIBTZHBFKP-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.10
Rot. Bonds4

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

ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390349) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390349
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Nameethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)ccc1Br
InChIInChI=1S/C17H17BrN2O4/c1-4-23-17(21)14-9(2)24-16(20)12(8-19)15(14)11-7-10(22-3)5-6-13(11)18/h5-7,15H,4,20H2,1-3H3
InChIKeyWRQRKIBTZHBFKP-UHFFFAOYSA-N
XLogP3.10
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
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 (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
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194
ethyl 6-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390591
ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391117
ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3442471

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390349) is ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)ccc1Br.
What is the InChIKey of ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is WRQRKIBTZHBFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-4-23-17(21)14-9(2)24-16(20)12(8-19)15(14)11-7-10(22-3)5-6-13(11)18/h5-7,15H,4,20H2,1-3H3.
What are the key properties of ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 393.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).