1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea

C13H11BrFN3O — CID 47032119

IUPAC1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H11BrFN3O/c14-10-1-2-12(11(15)7-10)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyRQPUCXBYXCWCCT-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea

1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 47032119) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
PubChem CID47032119
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H11BrFN3O/c14-10-1-2-12(11(15)7-10)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyRQPUCXBYXCWCCT-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-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569
1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 51290448
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
1-(4-bromonaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea
CID 168868759
2-(4-bromo-2-fluorophenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 2620956
1-benzyl-3-(4-bromo-2-hydroxyphenyl)urea
CID 15645616
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736
1-(4-bromo-2-fluorophenyl)-3-(3-bromophenyl)urea
CID 46859941
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea (CID 47032119) is 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is RQPUCXBYXCWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c14-10-1-2-12(11(15)7-10)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea?
1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)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-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 47032119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).