1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea

C13H14BrFN4O — CID 99840821

IUPAC1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea
SMILESCc1c(Br)ccc(NC(=O)NCCn2ccnc2)c1F
InChIInChI=1S/C13H14BrFN4O/c1-9-10(14)2-3-11(12(9)15)18-13(20)17-5-7-19-6-4-16-8-19/h2-4,6,8H,5,7H2,1H3,(H2,17,18,20)
InChIKeyIRAOZMYAJFIKTI-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea

1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea (PubChem CID 99840821) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea
PubChem CID99840821
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea
SMILESCc1c(Br)ccc(NC(=O)NCCn2ccnc2)c1F
InChIInChI=1S/C13H14BrFN4O/c1-9-10(14)2-3-11(12(9)15)18-13(20)17-5-7-19-6-4-16-8-19/h2-4,6,8H,5,7H2,1H3,(H2,17,18,20)
InChIKeyIRAOZMYAJFIKTI-UHFFFAOYSA-N
XLogP2.91
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluorophenyl)-3-(2-imidazol-1-ylethyl)urea
CID 47032101
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743387
1-[4-(1-hydroxyethyl)phenyl]-3-(2-imidazol-1-ylethyl)urea
CID 61461408
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
CID 56827057
1-[(4-chloro-3-methylphenyl)methyl]-3-(2-imidazol-1-ylethyl)urea
CID 75521301
2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
CID 61325327
1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 75374612
N-(2-imidazol-1-ylethyl)-3-methyl-4-(methylamino)benzamide
CID 63213649

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea?
The IUPAC name of 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea (CID 99840821) is 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea?
The canonical SMILES for 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea is Cc1c(Br)ccc(NC(=O)NCCn2ccnc2)c1F.
What is the InChIKey of 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea?
The InChIKey is IRAOZMYAJFIKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-9-10(14)2-3-11(12(9)15)18-13(20)17-5-7-19-6-4-16-8-19/h2-4,6,8H,5,7H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea?
1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea has a molecular weight of 341.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea is sourced from PubChem (CID 99840821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).