About 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168571830) has the molecular formula C27H23N5O2
and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile |
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| PubChem CID | 168571830 |
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| Molecular Formula | C27H23N5O2 |
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| Molecular Weight | 449.51 g/mol |
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| Exact Mass | 449.19 |
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| IUPAC Name | 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile |
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| SMILES | CC(C)c1ccc(Oc2ccccc2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 |
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| InChI | InChI=1S/C27H23N5O2/c1-18(2)19-12-14-22(15-13-19)34-24-11-7-6-10-21(24)17-29-32-27-30-25(20-8-4-3-5-9-20)23(16-28)26(33)31-27/h3-15,17-18H,1-2H3,(H2,30,31,32,33) |
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| InChIKey | NDMMVPBBBGOKRU-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 103.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.51 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_pyridone_B(27)', '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 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (CID 168571830) is 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is CC(C)c1ccc(Oc2ccccc2C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is NDMMVPBBBGOKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-18(2)19-12-14-22(15-13-19)34-24-11-7-6-10-21(24)17-29-32-27-30-25(20-8-4-3-5-9-20)23(16-28)26(33)31-27/h3-15,17-18H,1-2H3,(H2,30,31,32,33).
What are the key properties of 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[2-[[2-(4-propan-2-ylphenoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).