1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea

C13H12BrN3O2 — CID 6468184

IUPAC1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C13H12BrN3O2/c1-19-11-4-2-3-10(7-11)16-13(18)17-12-6-5-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyUEBHNNLVHMJTFJ-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.50
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea

1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea (PubChem CID 6468184) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea
PubChem CID6468184
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C13H12BrN3O2/c1-19-11-4-2-3-10(7-11)16-13(18)17-12-6-5-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyUEBHNNLVHMJTFJ-UHFFFAOYSA-N
XLogP3.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.50
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-(3-methoxyphenyl)urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea (CID 6468184) is 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(Br)cn2)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea?
The InChIKey is UEBHNNLVHMJTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-19-11-4-2-3-10(7-11)16-13(18)17-12-6-5-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea?
1-(5-bromo-2-pyridinyl)-3-(3-methoxyphenyl)urea has a molecular weight of 322.16 g/mol, XLogP of 3.50, 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 6468184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).