1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea

C13H11BrFN3O — CID 108867750

IUPAC1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H11BrFN3O/c14-10-3-6-12(16-8-10)18-13(19)17-7-9-1-4-11(15)5-2-9/h1-6,8H,7H2,(H2,16,17,18,19)
InChIKeyNEKCNAVXYGFMGN-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.30
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea

1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 108867750) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID108867750
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H11BrFN3O/c14-10-3-6-12(16-8-10)18-13(19)17-7-9-1-4-11(15)5-2-9/h1-6,8H,7H2,(H2,16,17,18,19)
InChIKeyNEKCNAVXYGFMGN-UHFFFAOYSA-N
XLogP3.30
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
1-(5-cyano-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 121004595
N-(5-bromo-2-pyridinyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 51285623
1-[(4-bromophenyl)methyl]-3-pyridin-2-ylurea
CID 108894670
2-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)acetamide
CID 29260244
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569
1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea
CID 54212780
2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 56549489
1-(5-bromo-2-pyridinyl)-3-prop-1-en-2-ylurea
CID 108910477
2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 56549524
1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea
CID 108899456

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea (CID 108867750) is 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is NEKCNAVXYGFMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c14-10-3-6-12(16-8-10)18-13(19)17-7-9-1-4-11(15)5-2-9/h1-6,8H,7H2,(H2,16,17,18,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea?
1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 324.15 g/mol, XLogP of 3.30, 3 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-fluorophenyl)methyl]urea is sourced from PubChem (CID 108867750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).