2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C19H11Br2N5O — CID 135438305

About 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 135438305) has the molecular formula C19H11Br2N5O and a molecular weight of 485.14 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 135438305
• Molecular Formula: C19H11Br2N5O
• Molecular Weight: 485.14 g/mol
• Exact Mass: 482.93
• IUPAC Name: 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: Cc1c(C=Nc2ncc(Br)cc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N
• InChI: InChI=1S/C19H11Br2N5O/c1-10-12(7-22)18-25-15-4-2-3-5-16(15)26(18)19(27)13(10)9-24-17-14(21)6-11(20)8-23-17/h2-6,8-9,25H,1H3
• InChIKey: TYEFEACFCXDLRE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 86.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.14
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 135438305) is 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C=Nc2ncc(Br)cc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N.

What is the InChIKey of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is TYEFEACFCXDLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br2N5O/c1-10-12(7-22)18-25-15-4-2-3-5-16(15)26(18)19(27)13(10)9-24-17-14(21)6-11(20)8-23-17/h2-6,8-9,25H,1H3.

What are the key properties of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 485.14 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 135438305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).