4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol

C22H17BrClF4N5O2 — CID 91114736

IUPAC4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol
SMILESOc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C22H17BrClF4N5O2/c23-15-9-13(19(34)18(24)17(15)12-2-1-3-14(8-12)22(26,27)28)10-30-32-21-29-11-16(25)20(31-21)33-4-6-35-7-5-33/h1-3,8-9,11,34H,4-7,10H2/b32-30+
InChIKeyBLUFVLNHSHPARD-NHQGMKOOSA-N
MW574.76 g/mol
LogP6.54
Rot. Bonds5

About 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol

4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol (PubChem CID 91114736) has the molecular formula C22H17BrClF4N5O2 and a molecular weight of 574.76 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol
PubChem CID91114736
Molecular FormulaC22H17BrClF4N5O2
Molecular Weight574.76 g/mol
Exact Mass573.02
IUPAC Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol
SMILESOc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C22H17BrClF4N5O2/c23-15-9-13(19(34)18(24)17(15)12-2-1-3-14(8-12)22(26,27)28)10-30-32-21-29-11-16(25)20(31-21)33-4-6-35-7-5-33/h1-3,8-9,11,34H,4-7,10H2/b32-30+
InChIKeyBLUFVLNHSHPARD-NHQGMKOOSA-N
XLogP6.54
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol (CID 91114736) is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol is Oc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
The InChIKey is BLUFVLNHSHPARD-NHQGMKOOSA-N. The full InChI is InChI=1S/C22H17BrClF4N5O2/c23-15-9-13(19(34)18(24)17(15)12-2-1-3-14(8-12)22(26,27)28)10-30-32-21-29-11-16(25)20(31-21)33-4-6-35-7-5-33/h1-3,8-9,11,34H,4-7,10H2/b32-30+.
What are the key properties of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol?
4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol has a molecular weight of 574.76 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 91114736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).