4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol

C23H16BrFN4O — CID 3090563

IUPAC4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16BrFN4O/c24-18-8-11-22(30)17(12-18)14-26-29-23-27-20(15-4-2-1-3-5-15)13-21(28-23)16-6-9-19(25)10-7-16/h1-14,30H,(H,27,28,29)
InChIKeyZJRSBVMXLQEYMT-UHFFFAOYSA-N
MW463.31 g/mol
LogP5.86
Rot. Bonds5

About 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3090563) has the molecular formula C23H16BrFN4O and a molecular weight of 463.31 g/mol. Its IUPAC name is 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID3090563
Molecular FormulaC23H16BrFN4O
Molecular Weight463.31 g/mol
Exact Mass462.05
IUPAC Name4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16BrFN4O/c24-18-8-11-22(30)17(12-18)14-26-29-23-27-20(15-4-2-1-3-5-15)13-21(28-23)16-6-9-19(25)10-7-16/h1-14,30H,(H,27,28,29)
InChIKeyZJRSBVMXLQEYMT-UHFFFAOYSA-N
XLogP5.86
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol (CID 3090563) is 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol is Oc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is ZJRSBVMXLQEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O/c24-18-8-11-22(30)17(12-18)14-26-29-23-27-20(15-4-2-1-3-5-15)13-21(28-23)16-6-9-19(25)10-7-16/h1-14,30H,(H,27,28,29).
What are the key properties of 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 463.31 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3090563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).