About N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide (PubChem CID 143419583) has the molecular formula C26H28N6O2
and a molecular weight of 456.55 g/mol. Its IUPAC name is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide.
Molecular Properties
| Compound Name | N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide |
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| PubChem CID | 143419583 |
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| Molecular Formula | C26H28N6O2 |
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| Molecular Weight | 456.55 g/mol |
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| Exact Mass | 456.23 |
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| IUPAC Name | N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide |
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| SMILES | CC(C)CN(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1nc(C#N)ncc1O |
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| InChI | InChI=1S/C26H28N6O2/c1-18(2)15-32(25-23(33)14-28-24(13-27)29-25)30-26(34)21-9-7-19(8-10-21)16-31-12-11-20-5-3-4-6-22(20)17-31/h3-10,14,18,33H,11-12,15-17H2,1-2H3,(H,30,34) |
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| InChIKey | NLJZDOMHLPNMJT-UHFFFAOYSA-N |
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| XLogP | 3.42 |
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| TPSA | 105.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.55 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide (CID 143419583) is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The canonical SMILES for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1nc(C#N)ncc1O.
What is the InChIKey of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The InChIKey is NLJZDOMHLPNMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-18(2)15-32(25-23(33)14-28-24(13-27)29-25)30-26(34)21-9-7-19(8-10-21)16-31-12-11-20-5-3-4-6-22(20)17-31/h3-10,14,18,33H,11-12,15-17H2,1-2H3,(H,30,34).
What are the key properties of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 456.55 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 143419583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).