2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol

C22H20BrN3O2 — CID 87288180

IUPAC2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol
SMILESCOc1cnc(Br)cc1-c1cccc(-n2cnc3cc(C(C)(C)O)ccc32)c1
InChIInChI=1S/C22H20BrN3O2/c1-22(2,27)15-7-8-19-18(10-15)25-13-26(19)16-6-4-5-14(9-16)17-11-21(23)24-12-20(17)28-3/h4-13,27H,1-3H3
InChIKeyBDANPWUQRTUAGJ-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.09
Rot. Bonds4

About 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol

2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol (PubChem CID 87288180) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol
PubChem CID87288180
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol
SMILESCOc1cnc(Br)cc1-c1cccc(-n2cnc3cc(C(C)(C)O)ccc32)c1
InChIInChI=1S/C22H20BrN3O2/c1-22(2,27)15-7-8-19-18(10-15)25-13-26(19)16-6-4-5-14(9-16)17-11-21(23)24-12-20(17)28-3/h4-13,27H,1-3H3
InChIKeyBDANPWUQRTUAGJ-UHFFFAOYSA-N
XLogP5.09
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(6-chloro-2-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]propan-2-ol
CID 67152290
2-[1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzimidazol-5-yl]propan-2-ol
CID 67152305
1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]-5-(trifluoromethyl)benzimidazole
CID 24768653
(1R)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanol
CID 67152123
1-[1-[3-(2,3-dimethoxyphenyl)phenyl]benzimidazol-5-yl]ethanol
CID 24768673
(1R)-1-[1-[3-(2,3-dimethoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 67096152
2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol
CID 58349897
(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
CID 157206160
N-[(1R)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethyl]acetamide
CID 67096012
1-[1-[3-(4-fluoro-2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 16661482
2-[1-[3-(2-amino-5-fluoro-4-methoxyphenyl)phenyl]imidazo[4,5-b]pyridin-5-yl]propan-2-ol
CID 177163903
2-[4-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-pyridinyl]benzonitrile
CID 46208258

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol?
The IUPAC name of 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol (CID 87288180) is 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol is COc1cnc(Br)cc1-c1cccc(-n2cnc3cc(C(C)(C)O)ccc32)c1.
What is the InChIKey of 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol?
The InChIKey is BDANPWUQRTUAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-22(2,27)15-7-8-19-18(10-15)25-13-26(19)16-6-4-5-14(9-16)17-11-21(23)24-12-20(17)28-3/h4-13,27H,1-3H3.
What are the key properties of 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol?
2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol has a molecular weight of 438.33 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-bromo-5-methoxy-4-pyridinyl)phenyl]benzimidazol-5-yl]propan-2-ol is sourced from PubChem (CID 87288180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).