ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate

C20H20N4O5 — CID 169395170

IUPACethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OCC
InChIInChI=1S/C20H20N4O5/c1-4-27-16-8-12(6-7-15(16)29-11(3)20(26)28-5-2)17-13(9-21)18(23)24-19(25)14(17)10-22/h6-8,11H,4-5H2,1-3H3,(H3,23,24,25)
InChIKeyXGTRQZVIVSBBGX-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.10
Rot. Bonds7

About ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate

ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate (PubChem CID 169395170) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate
PubChem CID169395170
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Nameethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OCC
InChIInChI=1S/C20H20N4O5/c1-4-27-16-8-12(6-7-15(16)29-11(3)20(26)28-5-2)17-13(9-21)18(23)24-19(25)14(17)10-22/h6-8,11H,4-5H2,1-3H3,(H3,23,24,25)
InChIKeyXGTRQZVIVSBBGX-UHFFFAOYSA-N
XLogP2.10
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate with MolForge

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Related Compounds

2-amino-4-(4-butan-2-yloxy-3-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394445
2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394421
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate
CID 169394805
2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393833
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-4-(4-methyl-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393789
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 169395195
2-amino-4-(3-ethoxy-5-iodo-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395101
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate
CID 169395105
2-amino-6-oxo-4-(4-propan-2-yloxy-3-prop-2-enylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169394564
2-amino-4-[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate (CID 169395170) is ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1OCC.
What is the InChIKey of ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate?
The InChIKey is XGTRQZVIVSBBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-4-27-16-8-12(6-7-15(16)29-11(3)20(26)28-5-2)17-13(9-21)18(23)24-19(25)14(17)10-22/h6-8,11H,4-5H2,1-3H3,(H3,23,24,25).
What are the key properties of ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate?
ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate has a molecular weight of 396.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate is sourced from PubChem (CID 169395170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).