4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C23H20BrN5O2 — CID 135553400

IUPAC4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(C)c2nc(-c3c(NCC(O)c4ccc(C)c(Br)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H20BrN5O2/c1-12-4-5-14(9-16(12)24)19(30)11-27-17-6-7-26-23(31)20(17)22-28-18-10-15(25-3)8-13(2)21(18)29-22/h4-10,19,30H,11H2,1-2H3,(H,28,29)(H2,26,27,31)
InChIKeyVZPDFTLCTZCVEB-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.99
Rot. Bonds5

About 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553400) has the molecular formula C23H20BrN5O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135553400
Molecular FormulaC23H20BrN5O2
Molecular Weight478.35 g/mol
Exact Mass477.08
IUPAC Name4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(C)c2nc(-c3c(NCC(O)c4ccc(C)c(Br)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H20BrN5O2/c1-12-4-5-14(9-16(12)24)19(30)11-27-17-6-7-26-23(31)20(17)22-28-18-10-15(25-3)8-13(2)21(18)29-22/h4-10,19,30H,11H2,1-2H3,(H,28,29)(H2,26,27,31)
InChIKeyVZPDFTLCTZCVEB-UHFFFAOYSA-N
XLogP4.99
TPSA98.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553385
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681618
3-(6-acetyl-4-methyl-1H-benzimidazol-2-yl)-4-[(2-hydroxy-2-phenylethyl)amino]-1H-pyridin-2-one
CID 135553292
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603
4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553349
N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
CID 135681594
N'-amino-2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide
CID 136655043
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681730
2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681852
4-[(1-hydroxy-3-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553368
3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
CID 142923527
4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681763

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553400) is 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is [C-]#[N+]c1cc(C)c2nc(-c3c(NCC(O)c4ccc(C)c(Br)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is VZPDFTLCTZCVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2/c1-12-4-5-14(9-16(12)24)19(30)11-27-17-6-7-26-23(31)20(17)22-28-18-10-15(25-3)8-13(2)21(18)29-22/h4-10,19,30H,11H2,1-2H3,(H,28,29)(H2,26,27,31).
What are the key properties of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 478.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).