About N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide (PubChem CID 143419543) has the molecular formula C32H29N7O2
and a molecular weight of 543.63 g/mol. Its IUPAC name is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide.
Molecular Properties
| Compound Name | N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide |
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| PubChem CID | 143419543 |
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| Molecular Formula | C32H29N7O2 |
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| Molecular Weight | 543.63 g/mol |
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| Exact Mass | 543.24 |
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| IUPAC Name | N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide |
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| SMILES | CC(C)CN(NC(=O)c1ccc(Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1)c1nc(C#N)ncc1O |
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| InChI | InChI=1S/C32H29N7O2/c1-22(2)19-39(31-27(40)18-34-28(17-33)36-31)37-32(41)26-15-13-23(14-16-26)20-38-21-35-29(24-9-5-3-6-10-24)30(38)25-11-7-4-8-12-25/h3-16,18,21-22,40H,19-20H2,1-2H3,(H,37,41) |
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| InChIKey | AAGZQJPXRSFYKB-UHFFFAOYSA-N |
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| XLogP | 5.44 |
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| TPSA | 119.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.63 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
The IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide (CID 143419543) is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
The canonical SMILES for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(NC(=O)c1ccc(Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1)c1nc(C#N)ncc1O.
What is the InChIKey of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
The InChIKey is AAGZQJPXRSFYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2/c1-22(2)19-39(31-27(40)18-34-28(17-33)36-31)37-32(41)26-15-13-23(14-16-26)20-38-21-35-29(24-9-5-3-6-10-24)30(38)25-11-7-4-8-12-25/h3-16,18,21-22,40H,19-20H2,1-2H3,(H,37,41).
What are the key properties of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 543.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 143419543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).