methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate

C18H14Br2N4O5 — CID 169395159

IUPACmethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(Br)c(Br)c1OCC(=O)OC
InChIInChI=1S/C18H14Br2N4O5/c1-3-28-11-4-8(14(19)15(20)16(11)29-7-12(25)27-2)13-9(5-21)17(23)24-18(26)10(13)6-22/h4H,3,7H2,1-2H3,(H3,23,24,26)
InChIKeySICPHVPCKAMYHW-UHFFFAOYSA-N
MW526.14 g/mol
LogP2.84
Rot. Bonds6

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

methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate (PubChem CID 169395159) has the molecular formula C18H14Br2N4O5 and a molecular weight of 526.14 g/mol. Its IUPAC name is methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate
PubChem CID169395159
Molecular FormulaC18H14Br2N4O5
Molecular Weight526.14 g/mol
Exact Mass523.93
IUPAC Namemethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(Br)c(Br)c1OCC(=O)OC
InChIInChI=1S/C18H14Br2N4O5/c1-3-28-11-4-8(14(19)15(20)16(11)29-7-12(25)27-2)13-9(5-21)17(23)24-18(26)10(13)6-22/h4H,3,7H2,1-2H3,(H3,23,24,26)
InChIKeySICPHVPCKAMYHW-UHFFFAOYSA-N
XLogP2.84
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.14
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-bromophenoxy]acetate
CID 169393682
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395066
2-amino-4-[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395044
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide
CID 169395212
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
methyl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589164
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate
CID 169395184
2-amino-4-(4-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394250
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 169395075
2-amino-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393111
2-amino-4-(3-ethoxy-5-iodo-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate (CID 169395159) is methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate is CCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(Br)c(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate?
The InChIKey is SICPHVPCKAMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O5/c1-3-28-11-4-8(14(19)15(20)16(11)29-7-12(25)27-2)13-9(5-21)17(23)24-18(26)10(13)6-22/h4H,3,7H2,1-2H3,(H3,23,24,26).
What are the key properties of methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate?
methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate has a molecular weight of 526.14 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2,3-dibromo-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 169395159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).