5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one

C22H16BrN5O — CID 54370186

IUPAC5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one
SMILES[C-]#[N+]c1ccc(Cc2cncn2Cc2ccc(-n3cc(Br)ccc3=O)nc2)cc1
InChIInChI=1S/C22H16BrN5O/c1-24-19-6-2-16(3-7-19)10-20-12-25-15-27(20)13-17-4-8-21(26-11-17)28-14-18(23)5-9-22(28)29/h2-9,11-12,14-15H,10,13H2
InChIKeyUSQFIEYSUHVHML-UHFFFAOYSA-N
MW446.31 g/mol
LogP4.38
Rot. Bonds5

About 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one

5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one (PubChem CID 54370186) has the molecular formula C22H16BrN5O and a molecular weight of 446.31 g/mol. Its IUPAC name is 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one
PubChem CID54370186
Molecular FormulaC22H16BrN5O
Molecular Weight446.31 g/mol
Exact Mass445.05
IUPAC Name5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one
SMILES[C-]#[N+]c1ccc(Cc2cncn2Cc2ccc(-n3cc(Br)ccc3=O)nc2)cc1
InChIInChI=1S/C22H16BrN5O/c1-24-19-6-2-16(3-7-19)10-20-12-25-15-27(20)13-17-4-8-21(26-11-17)28-14-18(23)5-9-22(28)29/h2-9,11-12,14-15H,10,13H2
InChIKeyUSQFIEYSUHVHML-UHFFFAOYSA-N
XLogP4.38
TPSA57.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]pyridine-2-carbonitrile
CID 18779722
5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
5-bromo-1-[(3-propylimidazol-4-yl)methyl]pyridin-2-one
CID 66309753
[3-[(6-bromo-3-pyridinyl)methyl]imidazol-4-yl]methanol
CID 54016966
4-[[3-[(2-oxo-1-pyridin-2-yl-4-pyridinyl)methyl]imidazol-4-yl]methyl]benzonitrile
CID 15895919
1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-4-phenylpyridin-2-one
CID 142636155
(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
CID 59914399
5-bromo-1-[(4-iodophenyl)methyl]pyridin-2-one
CID 66289934
4-[[3-[(6-phenyl-3-pyridinyl)methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
CID 70342547
4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
CID 18779781
1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyridin-2-one
CID 142636142
1-benzyl-5-bromopyridin-2-one
CID 15395936

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one (CID 54370186) is 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one is [C-]#[N+]c1ccc(Cc2cncn2Cc2ccc(-n3cc(Br)ccc3=O)nc2)cc1.
What is the InChIKey of 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one?
The InChIKey is USQFIEYSUHVHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O/c1-24-19-6-2-16(3-7-19)10-20-12-25-15-27(20)13-17-4-8-21(26-11-17)28-14-18(23)5-9-22(28)29/h2-9,11-12,14-15H,10,13H2.
What are the key properties of 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one?
5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one has a molecular weight of 446.31 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[5-[[5-[(4-isocyanophenyl)methyl]imidazol-1-yl]methyl]-2-pyridinyl]pyridin-2-one is sourced from PubChem (CID 54370186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).