1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea

C12H9BrClN3O — CID 781158

IUPAC1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrClN3O/c13-8-1-6-11(15-7-8)17-12(18)16-10-4-2-9(14)3-5-10/h1-7H,(H2,15,16,17,18)
InChIKeyPAGUMUWAGUETRW-UHFFFAOYSA-N
MW326.58 g/mol
LogP4.14
Rot. Bonds2

About 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea

1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea (PubChem CID 781158) has the molecular formula C12H9BrClN3O and a molecular weight of 326.58 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea
PubChem CID781158
Molecular FormulaC12H9BrClN3O
Molecular Weight326.58 g/mol
Exact Mass324.96
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrClN3O/c13-8-1-6-11(15-7-8)17-12(18)16-10-4-2-9(14)3-5-10/h1-7H,(H2,15,16,17,18)
InChIKeyPAGUMUWAGUETRW-UHFFFAOYSA-N
XLogP4.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea (CID 781158) is 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea?
The InChIKey is PAGUMUWAGUETRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O/c13-8-1-6-11(15-7-8)17-12(18)16-10-4-2-9(14)3-5-10/h1-7H,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea?
1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea has a molecular weight of 326.58 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 781158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).