1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C16H15BrFN7O — CID 171409261

IUPAC1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)c(F)cc1Br
InChIInChI=1S/C16H15BrFN7O/c1-9-6-13(12(18)7-11(9)17)24-16(26)23-10(2)14-21-8-22-25(14)15-19-4-3-5-20-15/h3-8,10H,1-2H3,(H2,23,24,26)/t10-/m0/s1
InChIKeyOVOAYFCDENDFKP-JTQLQIEISA-N
MW420.25 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409261) has the molecular formula C16H15BrFN7O and a molecular weight of 420.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409261
Molecular FormulaC16H15BrFN7O
Molecular Weight420.25 g/mol
Exact Mass419.05
IUPAC Name1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)c(F)cc1Br
InChIInChI=1S/C16H15BrFN7O/c1-9-6-13(12(18)7-11(9)17)24-16(26)23-10(2)14-21-8-22-25(14)15-19-4-3-5-20-15/h3-8,10H,1-2H3,(H2,23,24,26)/t10-/m0/s1
InChIKeyOVOAYFCDENDFKP-JTQLQIEISA-N
XLogP3.15
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409462
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
1-(4-bromo-2-chloro-5-fluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409328
1-(4-bromo-2-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409395
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222002
1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409273
1-[2,4-dibromo-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409290
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602
1-[4-bromo-2-(difluoromethoxy)-5-fluorophenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409276
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409599

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409261) is 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is Cc1cc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)c(F)cc1Br.
What is the InChIKey of 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is OVOAYFCDENDFKP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15BrFN7O/c1-9-6-13(12(18)7-11(9)17)24-16(26)23-10(2)14-21-8-22-25(14)15-19-4-3-5-20-15/h3-8,10H,1-2H3,(H2,23,24,26)/t10-/m0/s1.
What are the key properties of 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 420.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).