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

C18H15BrN4O5 — CID 169395184

IUPAC2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(Br)cc1OCCOC(C)=O
InChIInChI=1S/C18H15BrN4O5/c1-9(24)27-3-4-28-15-6-13(19)10(5-14(15)26-2)16-11(7-20)17(22)23-18(25)12(16)8-21/h5-6H,3-4H2,1-2H3,(H3,22,23,25)
InChIKeyOISIDEJZLPVDIA-UHFFFAOYSA-N
MW447.25 g/mol
LogP2.08
Rot. Bonds6

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

2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate (PubChem CID 169395184) has the molecular formula C18H15BrN4O5 and a molecular weight of 447.25 g/mol. Its IUPAC name is 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate
PubChem CID169395184
Molecular FormulaC18H15BrN4O5
Molecular Weight447.25 g/mol
Exact Mass446.02
IUPAC Name2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate
SMILESCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(Br)cc1OCCOC(C)=O
InChIInChI=1S/C18H15BrN4O5/c1-9(24)27-3-4-28-15-6-13(19)10(5-14(15)26-2)16-11(7-20)17(22)23-18(25)12(16)8-21/h5-6H,3-4H2,1-2H3,(H3,22,23,25)
InChIKeyOISIDEJZLPVDIA-UHFFFAOYSA-N
XLogP2.08
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate?
The IUPAC name of 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate (CID 169395184) is 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate?
The canonical SMILES for 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate is COc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(Br)cc1OCCOC(C)=O.
What is the InChIKey of 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate?
The InChIKey is OISIDEJZLPVDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O5/c1-9(24)27-3-4-28-15-6-13(19)10(5-14(15)26-2)16-11(7-20)17(22)23-18(25)12(16)8-21/h5-6H,3-4H2,1-2H3,(H3,22,23,25).
What are the key properties of 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate?
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate has a molecular weight of 447.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate is sourced from PubChem (CID 169395184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).