4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol

C16H16BrClFN5O — CID 91030843

IUPAC4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1C/N=N/c1ncc(F)c(N2CCCCC2)n1
InChIInChI=1S/C16H16BrClFN5O/c17-11-6-10(14(25)12(18)7-11)8-21-23-16-20-9-13(19)15(22-16)24-4-2-1-3-5-24/h6-7,9,25H,1-5,8H2/b23-21+
InChIKeySLRWUNUHPYNPLO-XTQSDGFTSA-N
MW428.69 g/mol
LogP5.01
Rot. Bonds4

About 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol

4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91030843) has the molecular formula C16H16BrClFN5O and a molecular weight of 428.69 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID91030843
Molecular FormulaC16H16BrClFN5O
Molecular Weight428.69 g/mol
Exact Mass427.02
IUPAC Name4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1C/N=N/c1ncc(F)c(N2CCCCC2)n1
InChIInChI=1S/C16H16BrClFN5O/c17-11-6-10(14(25)12(18)7-11)8-21-23-16-20-9-13(19)15(22-16)24-4-2-1-3-5-24/h6-7,9,25H,1-5,8H2/b23-21+
InChIKeySLRWUNUHPYNPLO-XTQSDGFTSA-N
XLogP5.01
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-6-[(E)-{2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]hydrazinylidene}methyl]phenol
CID 135627830
4-Bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol
CID 25071408
4-Bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol
CID 90769684
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CID 90991968
4-Bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol
CID 91114736
4-Bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91227783
2,4-Dichloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91363237
2-Chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91402900
4-Bromo-2-chloro-6-[[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91408699
4-Bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91424152
4-Bromo-2-chloro-6-[1-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]ethyl]phenol
CID 91437037
4-Bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol
CID 123584429

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91030843) is 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Oc1c(Cl)cc(Br)cc1C/N=N/c1ncc(F)c(N2CCCCC2)n1.
What is the InChIKey of 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is SLRWUNUHPYNPLO-XTQSDGFTSA-N. The full InChI is InChI=1S/C16H16BrClFN5O/c17-11-6-10(14(25)12(18)7-11)8-21-23-16-20-9-13(19)15(22-16)24-4-2-1-3-5-24/h6-7,9,25H,1-5,8H2/b23-21+.
What are the key properties of 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 428.69 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91030843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).