2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C21H14BrClN4O3 — CID 169393866

IUPAC2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H14BrClN4O3/c1-29-17-4-2-11(19-14(8-24)20(26)27-21(28)15(19)9-25)6-12(17)10-30-18-5-3-13(22)7-16(18)23/h2-7H,10H2,1H3,(H3,26,27,28)
InChIKeyLGBKVTKRIYPGBT-UHFFFAOYSA-N
MW485.73 g/mol
LogP4.37
Rot. Bonds5

About 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169393866) has the molecular formula C21H14BrClN4O3 and a molecular weight of 485.73 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169393866
Molecular FormulaC21H14BrClN4O3
Molecular Weight485.73 g/mol
Exact Mass483.99
IUPAC Name2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H14BrClN4O3/c1-29-17-4-2-11(19-14(8-24)20(26)27-21(28)15(19)9-25)6-12(17)10-30-18-5-3-13(22)7-16(18)23/h2-7H,10H2,1H3,(H3,26,27,28)
InChIKeyLGBKVTKRIYPGBT-UHFFFAOYSA-N
XLogP4.37
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.73
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-4-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393867
2-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394054
4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584698
2-amino-4-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395332
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394022
2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394058
2-amino-4-[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393320
2-amino-4-(3-bromo-5-chloro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394477
2-amino-4-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584694
4-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584699

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169393866) is 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is LGBKVTKRIYPGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN4O3/c1-29-17-4-2-11(19-14(8-24)20(26)27-21(28)15(19)9-25)6-12(17)10-30-18-5-3-13(22)7-16(18)23/h2-7H,10H2,1H3,(H3,26,27,28).
What are the key properties of 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 485.73 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169393866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).