1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea

C21H19FN6O2 — CID 11538713

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(OC)c3)cc2[nH]1
InChIInChI=1S/C21H19FN6O2/c1-3-24-21(29)28-20-26-17-9-12(13-7-14(30-2)11-23-10-13)8-15(19(17)27-20)18-16(22)5-4-6-25-18/h4-11H,3H2,1-2H3,(H3,24,26,27,28,29)
InChIKeyRIUODUIETJIGNC-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.98
Rot. Bonds5

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea (PubChem CID 11538713) 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-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
PubChem CID11538713
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(OC)c3)cc2[nH]1
InChIInChI=1S/C21H19FN6O2/c1-3-24-21(29)28-20-26-17-9-12(13-7-14(30-2)11-23-10-13)8-15(19(17)27-20)18-16(22)5-4-6-25-18/h4-11H,3H2,1-2H3,(H3,24,26,27,28,29)
InChIKeyRIUODUIETJIGNC-UHFFFAOYSA-N
XLogP3.98
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.98
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-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea (CID 11538713) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(OC)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The InChIKey is RIUODUIETJIGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-3-24-21(29)28-20-26-17-9-12(13-7-14(30-2)11-23-10-13)8-15(19(17)27-20)18-16(22)5-4-6-25-18/h4-11H,3H2,1-2H3,(H3,24,26,27,28,29).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea has a molecular weight of 406.42 g/mol, XLogP of 3.98, 5 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-(5-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11538713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).