1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea

C13H11BrFN3O — CID 45489575

IUPAC1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea
SMILESCc1cc(NC(=O)Nc2cccc(F)c2)cnc1Br
InChIInChI=1S/C13H11BrFN3O/c1-8-5-11(7-16-12(8)14)18-13(19)17-10-4-2-3-9(15)6-10/h2-7H,1H3,(H2,17,18,19)
InChIKeyIIXOKJADDKVBQS-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.94
Rot. Bonds2

About 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea

1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea (PubChem CID 45489575) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea
PubChem CID45489575
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea
SMILESCc1cc(NC(=O)Nc2cccc(F)c2)cnc1Br
InChIInChI=1S/C13H11BrFN3O/c1-8-5-11(7-16-12(8)14)18-13(19)17-10-4-2-3-9(15)6-10/h2-7H,1H3,(H2,17,18,19)
InChIKeyIIXOKJADDKVBQS-UHFFFAOYSA-N
XLogP3.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea (CID 45489575) is 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea is Cc1cc(NC(=O)Nc2cccc(F)c2)cnc1Br.
What is the InChIKey of 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea?
The InChIKey is IIXOKJADDKVBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c1-8-5-11(7-16-12(8)14)18-13(19)17-10-4-2-3-9(15)6-10/h2-7H,1H3,(H2,17,18,19).
What are the key properties of 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea?
1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea has a molecular weight of 324.15 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 45489575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).