1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one

C19H15BrN4O — CID 129278736

IUPAC1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(-c3ccccn3)c3cc(Br)ccc32)c1N
InChIInChI=1S/C19H15BrN4O/c1-12-5-4-6-15(18(12)21)23-14-9-8-13(20)11-16(14)24(19(23)25)17-7-2-3-10-22-17/h2-11H,21H2,1H3
InChIKeyXBXBCSTVGPHGAN-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.83
Rot. Bonds2

About 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one

1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one (PubChem CID 129278736) has the molecular formula C19H15BrN4O and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one
PubChem CID129278736
Molecular FormulaC19H15BrN4O
Molecular Weight395.26 g/mol
Exact Mass394.04
IUPAC Name1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(-c3ccccn3)c3cc(Br)ccc32)c1N
InChIInChI=1S/C19H15BrN4O/c1-12-5-4-6-15(18(12)21)23-14-9-8-13(20)11-16(14)24(19(23)25)17-7-2-3-10-22-17/h2-11H,21H2,1H3
InChIKeyXBXBCSTVGPHGAN-UHFFFAOYSA-N
XLogP3.83
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one?
The IUPAC name of 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one (CID 129278736) is 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one is Cc1cccc(-n2c(=O)n(-c3ccccn3)c3cc(Br)ccc32)c1N.
What is the InChIKey of 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one?
The InChIKey is XBXBCSTVGPHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O/c1-12-5-4-6-15(18(12)21)23-14-9-8-13(20)11-16(14)24(19(23)25)17-7-2-3-10-22-17/h2-11H,21H2,1H3.
What are the key properties of 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one?
1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one has a molecular weight of 395.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylphenyl)-5-bromo-3-pyridin-2-ylbenzimidazol-2-one is sourced from PubChem (CID 129278736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).