5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one

C15H17BrN2O — CID 104505889

IUPAC5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
SMILESCc1cc(C)cc(Cn2cc(N)c(C)c(Br)c2=O)c1
InChIInChI=1S/C15H17BrN2O/c1-9-4-10(2)6-12(5-9)7-18-8-13(17)11(3)14(16)15(18)19/h4-6,8H,7,17H2,1-3H3
InChIKeyZWIDVWLWUQWBSL-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.17
Rot. Bonds2

About 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one

5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one (PubChem CID 104505889) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
PubChem CID104505889
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
SMILESCc1cc(C)cc(Cn2cc(N)c(C)c(Br)c2=O)c1
InChIInChI=1S/C15H17BrN2O/c1-9-4-10(2)6-12(5-9)7-18-8-13(17)11(3)14(16)15(18)19/h4-6,8H,7,17H2,1-3H3
InChIKeyZWIDVWLWUQWBSL-UHFFFAOYSA-N
XLogP3.17
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one?
The IUPAC name of 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one (CID 104505889) is 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one?
The canonical SMILES for 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one is Cc1cc(C)cc(Cn2cc(N)c(C)c(Br)c2=O)c1.
What is the InChIKey of 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one?
The InChIKey is ZWIDVWLWUQWBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-9-4-10(2)6-12(5-9)7-18-8-13(17)11(3)14(16)15(18)19/h4-6,8H,7,17H2,1-3H3.
What are the key properties of 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one?
5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one has a molecular weight of 321.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-[(3,5-dimethylphenyl)methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 104505889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).