5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole

C17H11IN4 — CID 54331458

IUPAC5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole
SMILESIc1ccc2c(c1)ncn2-c1cccc(-c2cncnc2)c1
InChIInChI=1S/C17H11IN4/c18-14-4-5-17-16(7-14)21-11-22(17)15-3-1-2-12(6-15)13-8-19-10-20-9-13/h1-11H
InChIKeySYQJSEQZIMDWJM-UHFFFAOYSA-N
MW398.21 g/mol
LogP4.09
Rot. Bonds2

About 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole

5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole (PubChem CID 54331458) has the molecular formula C17H11IN4 and a molecular weight of 398.21 g/mol. Its IUPAC name is 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole.

Molecular Properties

Compound Name5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole
PubChem CID54331458
Molecular FormulaC17H11IN4
Molecular Weight398.21 g/mol
Exact Mass398.00
IUPAC Name5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole
SMILESIc1ccc2c(c1)ncn2-c1cccc(-c2cncnc2)c1
InChIInChI=1S/C17H11IN4/c18-14-4-5-17-16(7-14)21-11-22(17)15-3-1-2-12(6-15)13-8-19-10-20-9-13/h1-11H
InChIKeySYQJSEQZIMDWJM-UHFFFAOYSA-N
XLogP4.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole?
The IUPAC name of 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole (CID 54331458) is 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole.
What is the SMILES notation for 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole?
The canonical SMILES for 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole is Ic1ccc2c(c1)ncn2-c1cccc(-c2cncnc2)c1.
What is the InChIKey of 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole?
The InChIKey is SYQJSEQZIMDWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IN4/c18-14-4-5-17-16(7-14)21-11-22(17)15-3-1-2-12(6-15)13-8-19-10-20-9-13/h1-11H.
What are the key properties of 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole?
5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole has a molecular weight of 398.21 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(3-pyrimidin-5-ylphenyl)benzimidazole is sourced from PubChem (CID 54331458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).