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

C18H19BrN2O5 — CID 56693859

IUPACethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(COC)OC(N)=C(C#N)C1c1cc(Br)ccc1OC
InChIInChI=1S/C18H19BrN2O5/c1-4-25-18(22)16-14(9-23-2)26-17(21)12(8-20)15(16)11-7-10(19)5-6-13(11)24-3/h5-7,15H,4,9,21H2,1-3H3
InChIKeyLRVMWLFXEMSAIB-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.73
Rot. Bonds6

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

ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate (PubChem CID 56693859) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
PubChem CID56693859
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Nameethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(COC)OC(N)=C(C#N)C1c1cc(Br)ccc1OC
InChIInChI=1S/C18H19BrN2O5/c1-4-25-18(22)16-14(9-23-2)26-17(21)12(8-20)15(16)11-7-10(19)5-6-13(11)24-3/h5-7,15H,4,9,21H2,1-3H3
InChIKeyLRVMWLFXEMSAIB-UHFFFAOYSA-N
XLogP2.73
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
CID 1099083
ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068158
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461
ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613834
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 27543583

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate (CID 56693859) is ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(COC)OC(N)=C(C#N)C1c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate?
The InChIKey is LRVMWLFXEMSAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-4-25-18(22)16-14(9-23-2)26-17(21)12(8-20)15(16)11-7-10(19)5-6-13(11)24-3/h5-7,15H,4,9,21H2,1-3H3.
What are the key properties of ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate has a molecular weight of 423.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 56693859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).