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

C22H19ClF4N6O2 — CID 91358777

IUPAC2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol
SMILESOc1c(Cl)cc(Nc2cccc(C(F)(F)F)c2)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C22H19ClF4N6O2/c23-17-10-16(30-15-3-1-2-14(9-15)22(25,26)27)8-13(19(17)34)11-29-32-21-28-12-18(24)20(31-21)33-4-6-35-7-5-33/h1-3,8-10,12,30,34H,4-7,11H2/b32-29+
InChIKeyAIGGCOKYRYFUPU-UUDCSCGESA-N
MW510.88 g/mol
LogP5.86
Rot. Bonds6

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

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol (PubChem CID 91358777) has the molecular formula C22H19ClF4N6O2 and a molecular weight of 510.88 g/mol. Its IUPAC name is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol
PubChem CID91358777
Molecular FormulaC22H19ClF4N6O2
Molecular Weight510.88 g/mol
Exact Mass510.12
IUPAC Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol
SMILESOc1c(Cl)cc(Nc2cccc(C(F)(F)F)c2)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C22H19ClF4N6O2/c23-17-10-16(30-15-3-1-2-14(9-15)22(25,26)27)8-13(19(17)34)11-29-32-21-28-12-18(24)20(31-21)33-4-6-35-7-5-33/h1-3,8-10,12,30,34H,4-7,11H2/b32-29+
InChIKeyAIGGCOKYRYFUPU-UUDCSCGESA-N
XLogP5.86
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.88
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol?
The IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol (CID 91358777) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol is Oc1c(Cl)cc(Nc2cccc(C(F)(F)F)c2)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol?
The InChIKey is AIGGCOKYRYFUPU-UUDCSCGESA-N. The full InChI is InChI=1S/C22H19ClF4N6O2/c23-17-10-16(30-15-3-1-2-14(9-15)22(25,26)27)8-13(19(17)34)11-29-32-21-28-12-18(24)20(31-21)33-4-6-35-7-5-33/h1-3,8-10,12,30,34H,4-7,11H2/b32-29+.
What are the key properties of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol?
2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol has a molecular weight of 510.88 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[3-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 91358777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).