1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea

C13H12BrFN4O — CID 22615167

IUPAC1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cn1)c1ncccc1F
InChIInChI=1S/C13H12BrFN4O/c1-8(12-10(15)3-2-6-16-12)18-13(20)19-11-5-4-9(14)7-17-11/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyUMIDOHDJJGSHPQ-UHFFFAOYSA-N
MW339.17 g/mol
LogP3.26
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea

1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea (PubChem CID 22615167) has the molecular formula C13H12BrFN4O and a molecular weight of 339.17 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea
PubChem CID22615167
Molecular FormulaC13H12BrFN4O
Molecular Weight339.17 g/mol
Exact Mass338.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cn1)c1ncccc1F
InChIInChI=1S/C13H12BrFN4O/c1-8(12-10(15)3-2-6-16-12)18-13(20)19-11-5-4-9(14)7-17-11/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyUMIDOHDJJGSHPQ-UHFFFAOYSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea (CID 22615167) is 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea is CC(NC(=O)Nc1ccc(Br)cn1)c1ncccc1F.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea?
The InChIKey is UMIDOHDJJGSHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O/c1-8(12-10(15)3-2-6-16-12)18-13(20)19-11-5-4-9(14)7-17-11/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea?
1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea has a molecular weight of 339.17 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]urea is sourced from PubChem (CID 22615167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).