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

C21H21BrN2O5 — CID 3917986

IUPACethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC#CCOc1c(Br)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1OCC
InChIInChI=1S/C21H21BrN2O5/c1-5-8-28-19-15(22)9-13(10-16(19)26-6-2)18-14(11-23)20(24)29-12(4)17(18)21(25)27-7-3/h1,9-10,18H,6-8,24H2,2-4H3
InChIKeyNEEGDUVCFARISA-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.50
Rot. Bonds7

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

ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3917986) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3917986
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Nameethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC#CCOc1c(Br)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1OCC
InChIInChI=1S/C21H21BrN2O5/c1-5-8-28-19-15(22)9-13(10-16(19)26-6-2)18-14(11-23)20(24)29-12(4)17(18)21(25)27-7-3/h1,9-10,18H,6-8,24H2,2-4H3
InChIKeyNEEGDUVCFARISA-UHFFFAOYSA-N
XLogP3.50
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392072
(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126104064
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3999321
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)-5-ethoxyphenyl]boronic acid
CID 169391418
ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390695
2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
CID 169391620
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392445
ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate
CID 5136982

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3917986) is ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is C#CCOc1c(Br)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is NEEGDUVCFARISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-5-8-28-19-15(22)9-13(10-16(19)26-6-2)18-14(11-23)20(24)29-12(4)17(18)21(25)27-7-3/h1,9-10,18H,6-8,24H2,2-4H3.
What are the key properties of ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3917986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).