5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one

C20H24BrN3O — CID 86691860

IUPAC5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(CBr)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C20H24BrN3O/c1-13-6-7-14(11-21)10-15(13)16-8-9-17-18(22-16)23(5)19(25)24(17)12-20(2,3)4/h6-10H,11-12H2,1-5H3
InChIKeyOVQHMDWRAGWWOS-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.65
Rot. Bonds3

About 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one

5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 86691860) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID86691860
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(CBr)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C20H24BrN3O/c1-13-6-7-14(11-21)10-15(13)16-8-9-17-18(22-16)23(5)19(25)24(17)12-20(2,3)4/h6-10H,11-12H2,1-5H3
InChIKeyOVQHMDWRAGWWOS-UHFFFAOYSA-N
XLogP4.65
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 86691836
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile
CID 123983604
1-(2,2-dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile
CID 54761230
1-(2,2-dimethylpropyl)-3-methyl-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)imidazo[4,5-b]pyridin-2-one
CID 54761226
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
CID 149081172
1-(2,2-dimethylpropyl)-3-methyl-5-(6-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one
CID 71135235
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 54761748
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6-methoxybenzonitrile
CID 89497472
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749
tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71136196
3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile
CID 54761053

Frequently Asked Questions

What is the IUPAC name of 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one (CID 86691860) is 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one is Cc1ccc(CBr)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.
What is the InChIKey of 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is OVQHMDWRAGWWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-13-6-7-14(11-21)10-15(13)16-8-9-17-18(22-16)23(5)19(25)24(17)12-20(2,3)4/h6-10H,11-12H2,1-5H3.
What are the key properties of 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 402.34 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 86691860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).