4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C21H20N4O2 — CID 20914687

IUPAC4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1O
InChIInChI=1S/C21H20N4O2/c1-13-20(27)17(15(12-26)10-22-13)11-23-16-8-6-14(7-9-16)21-24-18-4-2-3-5-19(18)25-21/h2-10,23,26-27H,11-12H2,1H3,(H,24,25)
InChIKeyQIECSYCJUIWZPU-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.74
Rot. Bonds5

About 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 20914687) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID20914687
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1O
InChIInChI=1S/C21H20N4O2/c1-13-20(27)17(15(12-26)10-22-13)11-23-16-8-6-14(7-9-16)21-24-18-4-2-3-5-19(18)25-21/h2-10,23,26-27H,11-12H2,1H3,(H,24,25)
InChIKeyQIECSYCJUIWZPU-UHFFFAOYSA-N
XLogP3.74
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 20914687) is 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1O.
What is the InChIKey of 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is QIECSYCJUIWZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-20(27)17(15(12-26)10-22-13)11-23-16-8-6-14(7-9-16)21-24-18-4-2-3-5-19(18)25-21/h2-10,23,26-27H,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 360.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-benzimidazol-2-yl)anilino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 20914687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).