4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

C23H17FN4O2 — CID 135620181

IUPAC4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)c(O)c1
InChIInChI=1S/C23H17FN4O2/c24-18-9-6-16(7-10-18)21-13-20(15-4-2-1-3-5-15)26-23(27-21)28-25-14-17-8-11-19(29)12-22(17)30/h1-14,29-30H,(H,26,27,28)/b25-14+
InChIKeyKPZUXVOZMHADJA-AFUMVMLFSA-N
MW400.41 g/mol
LogP4.81
Rot. Bonds5

About 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135620181) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135620181
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)c(O)c1
InChIInChI=1S/C23H17FN4O2/c24-18-9-6-16(7-10-18)21-13-20(15-4-2-1-3-5-15)26-23(27-21)28-25-14-17-8-11-19(29)12-22(17)30/h1-14,29-30H,(H,26,27,28)/b25-14+
InChIKeyKPZUXVOZMHADJA-AFUMVMLFSA-N
XLogP4.81
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-((1E)-2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-2-azavinyl)-2-me thylbenzene-1,3-diol
CID 135443092
1-(4-Hydroxyphenyl)ethanone (4-methyl-6-phenyl-2-pyrimidinyl)hydrazone
CID 135458773
4-{(E)-[2-(4-methyl-6-phenylpyrimidin-2-yl)hydrazinylidene]methyl}benzene-1,3-diol
CID 135536508
3,4-Dihydroxybenzaldehyde (4,6-diphenyl-2-pyrimidinyl)(methyl)hydrazone
CID 135425028
(E)-2-(4-(2-(2-hydroxybenzylidene)hydrazinyl)-6-methylpyrimidin-2-yl)phenol
CID 135443066
4-{[2-(2-Hydroxy-phenyl)-6-methyl-pyrimidin-4-yl]-hydrazonomethyl}-benzene-1,3-diol
CID 135443067
1-{[2-(2-Hydroxy-phenyl)-6-methyl-pyrimidin-4-yl]-hydrazonomethyl}-naphthalen-2-ol
CID 135443068
4-Nitro-2-[(4-phenyl-6-p-tolyl-pyrimidin-2-yl)-hydrazonomethyl]-phenol
CID 135443155
1-(4-Hydroxyphenyl)ethanone (2,6-diphenyl-4-pyrimidinyl)hydrazone
CID 135458768
2-[4-(N'-Benzylidene-hydrazino)-6-methyl-pyrimidin-2-yl]-phenol
CID 135498026
4-[(4,6-Diphenyl-pyrimidin-2-yl)-methyl-hydrazonomethyl]-benzene-1,3-diol
CID 135498056
4-[(E)-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene}methyl]benzene-1,3-diol
CID 135517105

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 135620181) is 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)c(O)c1.
What is the InChIKey of 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is KPZUXVOZMHADJA-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H17FN4O2/c24-18-9-6-16(7-10-18)21-13-20(15-4-2-1-3-5-15)26-23(27-21)28-25-14-17-8-11-19(29)12-22(17)30/h1-14,29-30H,(H,26,27,28)/b25-14+.
What are the key properties of 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 400.41 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135620181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).