1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea

C20H18FN6O2+ — CID 147927660

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc[n+](O)c3)cc2[nH]1
InChIInChI=1S/C20H17FN6O2/c1-2-22-20(28)26-19-24-16-10-13(12-5-4-8-27(29)11-12)9-14(18(16)25-19)17-15(21)6-3-7-23-17/h3-11H,2H2,1H3,(H3-,22,23,24,25,26,28,29)/p+1
InChIKeyIJGDKSQYEXZHSO-UHFFFAOYSA-O
MW393.40 g/mol
LogP3.10
Rot. Bonds4

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 147927660) has the molecular formula C20H18FN6O2+ and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea
PubChem CID147927660
Molecular FormulaC20H18FN6O2+
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc[n+](O)c3)cc2[nH]1
InChIInChI=1S/C20H17FN6O2/c1-2-22-20(28)26-19-24-16-10-13(12-5-4-8-27(29)11-12)9-14(18(16)25-19)17-15(21)6-3-7-23-17/h3-11H,2H2,1H3,(H3-,22,23,24,25,26,28,29)/p+1
InChIKeyIJGDKSQYEXZHSO-UHFFFAOYSA-O
XLogP3.10
TPSA106.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Toreforant
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CID 25138294
2-(ethylureido)-N-methyl-5-(pyridine-3-yl)-1H-benzo[d]imidazole-7-carboxamide
CID 10427243
4-[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyridine
CID 11098241
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11314018
1-ethyl-3-[7-(2-pyridyl)-5-(3-pyridyl)-1H-benzimidazol-2-yl]urea
CID 11428309
1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
CID 11494578
3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11646514
3-ethyl-1-[5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365956
3-ethyl-1-[6-(piperidin-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365983
3-ethyl-1-[6-fluoro-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea (CID 147927660) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc[n+](O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea?
The InChIKey is IJGDKSQYEXZHSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17FN6O2/c1-2-22-20(28)26-19-24-16-10-13(12-5-4-8-27(29)11-12)9-14(18(16)25-19)17-15(21)6-3-7-23-17/h3-11H,2H2,1H3,(H3-,22,23,24,25,26,28,29)/p+1.
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 393.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 147927660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).