2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol

C24H19N5O3 — CID 135443155

IUPAC2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1
InChIInChI=1S/C24H19N5O3/c1-16-7-9-18(10-8-16)22-14-21(17-5-3-2-4-6-17)26-24(27-22)28-25-15-19-13-20(29(31)32)11-12-23(19)30/h2-15,30H,1H3,(H,26,27,28)/b25-15+
InChIKeyUGVZCUFTNQCSKG-MFKUBSTISA-N
MW425.45 g/mol
LogP5.18
Rot. Bonds6

About 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol

2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135443155) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
PubChem CID135443155
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1
InChIInChI=1S/C24H19N5O3/c1-16-7-9-18(10-8-16)22-14-21(17-5-3-2-4-6-17)26-24(27-22)28-25-15-19-13-20(29(31)32)11-12-23(19)30/h2-15,30H,1H3,(H,26,27,28)/b25-15+
InChIKeyUGVZCUFTNQCSKG-MFKUBSTISA-N
XLogP5.18
TPSA113.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135443155) is 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1.
What is the InChIKey of 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is UGVZCUFTNQCSKG-MFKUBSTISA-N. The full InChI is InChI=1S/C24H19N5O3/c1-16-7-9-18(10-8-16)22-14-21(17-5-3-2-4-6-17)26-24(27-22)28-25-15-19-13-20(29(31)32)11-12-23(19)30/h2-15,30H,1H3,(H,26,27,28)/b25-15+.
What are the key properties of 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 425.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135443155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).