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

C21H19FN6O2 — CID 24971307

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccn(C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
InChIKeyJYWWBHCZYATUHE-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.27
Rot. Bonds4

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

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea (PubChem CID 24971307) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea
PubChem CID24971307
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccn(C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
InChIKeyJYWWBHCZYATUHE-UHFFFAOYSA-N
XLogP3.27
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea (CID 24971307) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccn(C)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea?
The InChIKey is JYWWBHCZYATUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea has a molecular weight of 406.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 24971307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).