About (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (PubChem CID 135723916) has the molecular formula C19H22N6O2
and a molecular weight of 366.43 g/mol. Its IUPAC name is (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.
Molecular Properties
| Compound Name | (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one |
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| PubChem CID | 135723916 |
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| Molecular Formula | C19H22N6O2 |
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| Molecular Weight | 366.43 g/mol |
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| Exact Mass | 366.18 |
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| IUPAC Name | (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one |
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| SMILES | Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CN1CCOCC1 |
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| InChI | InChI=1S/C19H22N6O2/c1-12-16(10-25-3-5-27-6-4-25)13(2)22-17(12)7-15-18(23-24-19(15)26)14-8-20-11-21-9-14/h7-9,11,22H,3-6,10H2,1-2H3,(H,24,26)/b15-7+ |
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| InChIKey | NNGRBZRKXIAICE-VIZOYTHASA-N |
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| XLogP | 1.17 |
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| TPSA | 95.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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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 | 366.43 |
| LogP ≤ 5 | 1.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (CID 135723916) is (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CN1CCOCC1.
What is the InChIKey of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The InChIKey is NNGRBZRKXIAICE-VIZOYTHASA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12-16(10-25-3-5-27-6-4-25)13(2)22-17(12)7-15-18(23-24-19(15)26)14-8-20-11-21-9-14/h7-9,11,22H,3-6,10H2,1-2H3,(H,24,26)/b15-7+.
What are the key properties of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one has a molecular weight of 366.43 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).