About N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide
N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide (PubChem CID 140667679) has the molecular formula C21H21N5O4
and a molecular weight of 407.43 g/mol. Its IUPAC name is N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide.
Molecular Properties
| Compound Name | N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide |
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| PubChem CID | 140667679 |
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| Molecular Formula | C21H21N5O4 |
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| Molecular Weight | 407.43 g/mol |
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| Exact Mass | 407.16 |
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| IUPAC Name | N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide |
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| SMILES | CN1CC[C@@](O)(C#Cc2cccc(N(NC(=O)c3ccncn3)C3COC3)c2)C1=O |
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| InChI | InChI=1S/C21H21N5O4/c1-25-10-8-21(29,20(25)28)7-5-15-3-2-4-16(11-15)26(17-12-30-13-17)24-19(27)18-6-9-22-14-23-18/h2-4,6,9,11,14,17,29H,8,10,12-13H2,1H3,(H,24,27)/t21-/m0/s1 |
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| InChIKey | QVGXRULPRXEWPE-NRFANRHFSA-N |
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| XLogP | -0.03 |
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| TPSA | 107.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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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 | 407.43 |
| LogP ≤ 5 | -0.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide?
The IUPAC name of N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide (CID 140667679) is N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide.
What is the SMILES notation for N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide?
The canonical SMILES for N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide is CN1CC[C@@](O)(C#Cc2cccc(N(NC(=O)c3ccncn3)C3COC3)c2)C1=O.
What is the InChIKey of N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide?
The InChIKey is QVGXRULPRXEWPE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-25-10-8-21(29,20(25)28)7-5-15-3-2-4-16(11-15)26(17-12-30-13-17)24-19(27)18-6-9-22-14-23-18/h2-4,6,9,11,14,17,29H,8,10,12-13H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide?
N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide has a molecular weight of 407.43 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-N'-(oxetan-3-yl)pyrimidine-4-carbohydrazide is sourced from PubChem (CID 140667679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).