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

C17H13BrN4O4 — CID 169393682

IUPACethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C17H13BrN4O4/c1-2-25-14(23)8-26-13-4-3-9(18)5-10(13)15-11(6-19)16(21)22-17(24)12(15)7-20/h3-5H,2,8H2,1H3,(H3,21,22,24)
InChIKeyZOUGJMHOYZIPSG-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.07
Rot. Bonds5

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

ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate (PubChem CID 169393682) has the molecular formula C17H13BrN4O4 and a molecular weight of 417.22 g/mol. Its IUPAC name is ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate
PubChem CID169393682
Molecular FormulaC17H13BrN4O4
Molecular Weight417.22 g/mol
Exact Mass416.01
IUPAC Nameethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C17H13BrN4O4/c1-2-25-14(23)8-26-13-4-3-9(18)5-10(13)15-11(6-19)16(21)22-17(24)12(15)7-20/h3-5H,2,8H2,1H3,(H3,21,22,24)
InChIKeyZOUGJMHOYZIPSG-UHFFFAOYSA-N
XLogP2.07
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]-N-(4-methylphenyl)acetamide
CID 169395130
2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394959
2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394984
2-amino-4-(4-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394250
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-chlorophenoxy]acetic acid
CID 169394440
methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate
CID 169395159
ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
CID 168586430
2-amino-4-(2-butoxy-5-chlorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393559
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-methoxybenzoic acid
CID 169394934
2-amino-4-[5-chloro-2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394382
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395066
2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate (CID 169393682) is ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N.
What is the InChIKey of ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate?
The InChIKey is ZOUGJMHOYZIPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O4/c1-2-25-14(23)8-26-13-4-3-9(18)5-10(13)15-11(6-19)16(21)22-17(24)12(15)7-20/h3-5H,2,8H2,1H3,(H3,21,22,24).
What are the key properties of ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate?
ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate has a molecular weight of 417.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate is sourced from PubChem (CID 169393682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).