ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C20H22ClN3O6 — CID 169392178

IUPACethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)c(OCC(N)=O)cc1Cl
InChIInChI=1S/C20H22ClN3O6/c1-4-27-14-6-11(13(21)7-15(14)29-9-16(23)25)18-12(8-22)19(24)30-10(3)17(18)20(26)28-5-2/h6-7,18H,4-5,9,24H2,1-3H3,(H2,23,25)
InChIKeyAJSQGTAVZYTQPJ-UHFFFAOYSA-N
MW435.86 g/mol
LogP2.25
Rot. Bonds8

About ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392178) has the molecular formula C20H22ClN3O6 and a molecular weight of 435.86 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392178
Molecular FormulaC20H22ClN3O6
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Nameethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)c(OCC(N)=O)cc1Cl
InChIInChI=1S/C20H22ClN3O6/c1-4-27-14-6-11(13(21)7-15(14)29-9-16(23)25)18-12(8-22)19(24)30-10(3)17(18)20(26)28-5-2/h6-7,18H,4-5,9,24H2,1-3H3,(H2,23,25)
InChIKeyAJSQGTAVZYTQPJ-UHFFFAOYSA-N
XLogP2.25
TPSA146.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-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-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392842
ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 6958732
ethyl 6-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390591
ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391856
ethyl 6-amino-4-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391135
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391104
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
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-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5158113
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392178) is ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)c(OCC(N)=O)cc1Cl.
What is the InChIKey of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is AJSQGTAVZYTQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6/c1-4-27-14-6-11(13(21)7-15(14)29-9-16(23)25)18-12(8-22)19(24)30-10(3)17(18)20(26)28-5-2/h6-7,18H,4-5,9,24H2,1-3H3,(H2,23,25).
What are the key properties of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 435.86 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).