About 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571501) has the molecular formula C26H21N5O2
and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile |
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| PubChem CID | 168571501 |
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| Molecular Formula | C26H21N5O2 |
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| Molecular Weight | 435.49 g/mol |
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| Exact Mass | 435.17 |
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| IUPAC Name | 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile |
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| SMILES | Cc1ccccc1COc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 |
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| InChI | InChI=1S/C26H21N5O2/c1-18-8-5-6-12-21(18)17-33-22-13-7-9-19(14-22)16-28-31-26-29-24(20-10-3-2-4-11-20)23(15-27)25(32)30-26/h2-14,16H,17H2,1H3,(H2,29,30,31,32) |
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| InChIKey | GHJROQJBDYAUTF-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 435.49 |
| LogP ≤ 5 | 4.64 |
| 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 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571501) is 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1ccccc1COc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GHJROQJBDYAUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-18-8-5-6-12-21(18)17-33-22-13-7-9-19(14-22)16-28-31-26-29-24(20-10-3-2-4-11-20)23(15-27)25(32)30-26/h2-14,16H,17H2,1H3,(H2,29,30,31,32).
What are the key properties of 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 435.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).