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

C18H16N4O4 — CID 169394983

IUPACethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate
SMILESCCOC(=O)CCOc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C18H16N4O4/c1-2-25-15(23)6-7-26-12-5-3-4-11(8-12)16-13(9-19)17(21)22-18(24)14(16)10-20/h3-5,8H,2,6-7H2,1H3,(H3,21,22,24)
InChIKeyWXKLRWUEUNYCFA-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.70
Rot. Bonds6

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

ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate (PubChem CID 169394983) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate
PubChem CID169394983
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Nameethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate
SMILESCCOC(=O)CCOc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C18H16N4O4/c1-2-25-15(23)6-7-26-12-5-3-4-11(8-12)16-13(9-19)17(21)22-18(24)14(16)10-20/h3-5,8H,2,6-7H2,1H3,(H3,21,22,24)
InChIKeyWXKLRWUEUNYCFA-UHFFFAOYSA-N
XLogP1.70
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
CID 169395668
2-amino-4-[3-[(3-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394393
2-amino-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395402
2-amino-4-[3-[(2,5-difluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393488
2-amino-4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393626
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
CID 168588098
2-amino-4-[3-(3-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393913
ethyl 3-[3-(4-hydroxyphenyl)phenoxy]propanoate
CID 174425410
2-amino-4-(4-methyl-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393789
2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393562

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate?
The IUPAC name of ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate (CID 169394983) is ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate?
The canonical SMILES for ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate is CCOC(=O)CCOc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1.
What is the InChIKey of ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate?
The InChIKey is WXKLRWUEUNYCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-2-25-15(23)6-7-26-12-5-3-4-11(8-12)16-13(9-19)17(21)22-18(24)14(16)10-20/h3-5,8H,2,6-7H2,1H3,(H3,21,22,24).
What are the key properties of ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate?
ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate has a molecular weight of 352.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate is sourced from PubChem (CID 169394983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).