About N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide
N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide (PubChem CID 46914481) has the molecular formula C25H33ClN6O3
and a molecular weight of 501.03 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide.
Molecular Properties
| Compound Name | N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide |
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| PubChem CID | 46914481 |
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| Molecular Formula | C25H33ClN6O3 |
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| Molecular Weight | 501.03 g/mol |
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| Exact Mass | 500.23 |
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| IUPAC Name | N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide |
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| SMILES | CC(C)CN(NC(=O)C(C)(C)c1ccc(OCCN2CCOCC2)cc1)c1nc(C#N)ncc1Cl |
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| InChI | InChI=1S/C25H33ClN6O3/c1-18(2)17-32(23-21(26)16-28-22(15-27)29-23)30-24(33)25(3,4)19-5-7-20(8-6-19)35-14-11-31-9-12-34-13-10-31/h5-8,16,18H,9-14,17H2,1-4H3,(H,30,33) |
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| InChIKey | LWOXOMNCWNHYCB-UHFFFAOYSA-N |
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| XLogP | 3.18 |
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| TPSA | 103.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.03 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 1 |
| 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'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide?
The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide (CID 46914481) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide.
What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide?
The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide is CC(C)CN(NC(=O)C(C)(C)c1ccc(OCCN2CCOCC2)cc1)c1nc(C#N)ncc1Cl.
What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide?
The InChIKey is LWOXOMNCWNHYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3/c1-18(2)17-32(23-21(26)16-28-22(15-27)29-23)30-24(33)25(3,4)19-5-7-20(8-6-19)35-14-11-31-9-12-34-13-10-31/h5-8,16,18H,9-14,17H2,1-4H3,(H,30,33).
What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide?
N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide has a molecular weight of 501.03 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-methyl-N'-(2-methylpropyl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanehydrazide is sourced from PubChem (CID 46914481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).