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

C15H12BrF2N7O — CID 171409462

IUPAC1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(F)c(Br)cc1F)c1ncnn1-c1ncccn1
InChIInChI=1S/C15H12BrF2N7O/c1-8(13-21-7-22-25(13)14-19-3-2-4-20-14)23-15(26)24-12-6-10(17)9(16)5-11(12)18/h2-8H,1H3,(H2,23,24,26)/t8-/m0/s1
InChIKeyHSCKXCXCTCLDBO-QMMMGPOBSA-N
MW424.21 g/mol
LogP2.98
Rot. Bonds4

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

1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409462) has the molecular formula C15H12BrF2N7O and a molecular weight of 424.21 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409462
Molecular FormulaC15H12BrF2N7O
Molecular Weight424.21 g/mol
Exact Mass423.03
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(F)c(Br)cc1F)c1ncnn1-c1ncccn1
InChIInChI=1S/C15H12BrF2N7O/c1-8(13-21-7-22-25(13)14-19-3-2-4-20-14)23-15(26)24-12-6-10(17)9(16)5-11(12)18/h2-8H,1H3,(H2,23,24,26)/t8-/m0/s1
InChIKeyHSCKXCXCTCLDBO-QMMMGPOBSA-N
XLogP2.98
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409261
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-(difluoromethoxy)-5-fluorophenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409276
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
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-(4-chloro-2-fluoro-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409599
1-(5-chloro-2-fluoro-4-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409596
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-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409462) is 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)Nc1cc(F)c(Br)cc1F)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is HSCKXCXCTCLDBO-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12BrF2N7O/c1-8(13-21-7-22-25(13)14-19-3-2-4-20-14)23-15(26)24-12-6-10(17)9(16)5-11(12)18/h2-8H,1H3,(H2,23,24,26)/t8-/m0/s1.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 424.21 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).