1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea

C13H12BrFN4O — CID 54212780

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea
SMILESO=C(NCCc1ncccc1F)Nc1ccc(Br)cn1
InChIInChI=1S/C13H12BrFN4O/c14-9-3-4-12(18-8-9)19-13(20)17-7-5-11-10(15)2-1-6-16-11/h1-4,6,8H,5,7H2,(H2,17,18,19,20)
InChIKeyPXCAKHXLVDOXHD-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.74
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea

1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea (PubChem CID 54212780) has the molecular formula C13H12BrFN4O and a molecular weight of 339.17 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea
PubChem CID54212780
Molecular FormulaC13H12BrFN4O
Molecular Weight339.17 g/mol
Exact Mass338.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea
SMILESO=C(NCCc1ncccc1F)Nc1ccc(Br)cn1
InChIInChI=1S/C13H12BrFN4O/c14-9-3-4-12(18-8-9)19-13(20)17-7-5-11-10(15)2-1-6-16-11/h1-4,6,8H,5,7H2,(H2,17,18,19,20)
InChIKeyPXCAKHXLVDOXHD-UHFFFAOYSA-N
XLogP2.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900168
1-[2-(2-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)urea
CID 108900165
1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867750
N-(5-bromo-2-pyridinyl)-4-(3-fluoro-2-pyridinyl)benzamide
CID 59673732
1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
CID 3001125
1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 19704036
1-[2-(3-bromophenyl)ethyl]-3-pyridin-2-ylurea
CID 108894672
1-(5-bromo-2-pyridinyl)-3-(1,2-oxazol-5-yl)urea
CID 108814254
1-(5-bromo-2-pyridinyl)-3-thiophen-2-ylurea
CID 20886027
1-[(4-bromophenyl)methyl]-3-pyridin-2-ylurea
CID 108894670
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 48629926
N-[1-[(5-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 60521847

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea (CID 54212780) is 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea is O=C(NCCc1ncccc1F)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea?
The InChIKey is PXCAKHXLVDOXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O/c14-9-3-4-12(18-8-9)19-13(20)17-7-5-11-10(15)2-1-6-16-11/h1-4,6,8H,5,7H2,(H2,17,18,19,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea?
1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea has a molecular weight of 339.17 g/mol, XLogP of 2.74, 4 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-[2-(3-fluoro-2-pyridinyl)ethyl]urea is sourced from PubChem (CID 54212780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).