2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol

C24H23ClF4N6O2 — CID 91099552

IUPAC2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
SMILESOCCN1CCN(c2nc(/N=N/Cc3cc(-c4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1
InChIInChI=1S/C24H23ClF4N6O2/c25-19-12-16(15-2-1-3-18(11-15)24(27,28)29)10-17(21(19)37)13-31-33-23-30-14-20(26)22(32-23)35-6-4-34(5-7-35)8-9-36/h1-3,10-12,14,36-37H,4-9,13H2/b33-31+
InChIKeyYCZUEAKNFXXEDT-QOSDPKFLSA-N
MW538.93 g/mol
LogP5.06
Rot. Bonds7

About 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol

2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol (PubChem CID 91099552) has the molecular formula C24H23ClF4N6O2 and a molecular weight of 538.93 g/mol. Its IUPAC name is 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
PubChem CID91099552
Molecular FormulaC24H23ClF4N6O2
Molecular Weight538.93 g/mol
Exact Mass538.15
IUPAC Name2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
SMILESOCCN1CCN(c2nc(/N=N/Cc3cc(-c4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1
InChIInChI=1S/C24H23ClF4N6O2/c25-19-12-16(15-2-1-3-18(11-15)24(27,28)29)10-17(21(19)37)13-31-33-23-30-14-20(26)22(32-23)35-6-4-34(5-7-35)8-9-36/h1-3,10-12,14,36-37H,4-9,13H2/b33-31+
InChIKeyYCZUEAKNFXXEDT-QOSDPKFLSA-N
XLogP5.06
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.93
LogP ≤ 55.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol (CID 91099552) is 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol is OCCN1CCN(c2nc(/N=N/Cc3cc(-c4cccc(C(F)(F)F)c4)cc(Cl)c3O)ncc2F)CC1.
What is the InChIKey of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The InChIKey is YCZUEAKNFXXEDT-QOSDPKFLSA-N. The full InChI is InChI=1S/C24H23ClF4N6O2/c25-19-12-16(15-2-1-3-18(11-15)24(27,28)29)10-17(21(19)37)13-31-33-23-30-14-20(26)22(32-23)35-6-4-34(5-7-35)8-9-36/h1-3,10-12,14,36-37H,4-9,13H2/b33-31+.
What are the key properties of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol has a molecular weight of 538.93 g/mol, XLogP of 5.06, 7 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-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 91099552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).