1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea

C13H11BrFN3O — CID 166636722

IUPAC1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea
SMILESCc1nc(Br)ccc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H11BrFN3O/c1-8-11(6-7-12(14)16-8)18-13(19)17-10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,17,18,19)
InChIKeyHSGOVFJVUAEDFI-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.94
Rot. Bonds2

About 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea

1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea (PubChem CID 166636722) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea
PubChem CID166636722
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea
SMILESCc1nc(Br)ccc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H11BrFN3O/c1-8-11(6-7-12(14)16-8)18-13(19)17-10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,17,18,19)
InChIKeyHSGOVFJVUAEDFI-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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Related Compounds

N-(6-bromo-2-methyl-3-pyridinyl)-2-(4-fluorophenyl)acetamide
CID 113349881
1-(6-bromo-2-methyl-3-pyridinyl)-3-(3-methylphenyl)urea
CID 166636712
1-(4-bromo-2-methylphenyl)-3-(4-fluorophenyl)urea
CID 17262139
1-(4-fluorophenyl)-3-(2-methyl-6-thiophen-2-yl-3-pyridinyl)urea
CID 155815627
1-(4-bromophenyl)-3-[5-[(4-bromophenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]urea
CID 4860693
N-(6-bromo-2-methyl-3-pyridinyl)-4-fluoro-2-methylbenzamide
CID 113349854
N-(6-bromo-2-methyl-3-pyridinyl)-2,5-difluorobenzamide
CID 103909591
1-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)urea
CID 2811435
1-(2-bromophenyl)-3-(4-fluorophenyl)urea
CID 835097
1-(4-bromo-2,5-difluorophenyl)-3-(4-fluorophenyl)urea
CID 107612564
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
1-(6-amino-2-methyl-3-pyridinyl)-3-(4-chlorophenyl)urea
CID 82331044

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea (CID 166636722) is 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea is Cc1nc(Br)ccc1NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea?
The InChIKey is HSGOVFJVUAEDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c1-8-11(6-7-12(14)16-8)18-13(19)17-10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,17,18,19).
What are the key properties of 1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea?
1-(6-bromo-2-methyl-3-pyridinyl)-3-(4-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-2-methyl-3-pyridinyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 166636722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).