About [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate
[[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate (PubChem CID 91027698) has the molecular formula C23H24FN5O4
and a molecular weight of 453.47 g/mol. Its IUPAC name is [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate.
Molecular Properties
| Compound Name | [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate |
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| PubChem CID | 91027698 |
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| Molecular Formula | C23H24FN5O4 |
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| Molecular Weight | 453.47 g/mol |
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| Exact Mass | 453.18 |
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| IUPAC Name | [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate |
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| SMILES | CCc1c(C(N)=NOC(=O)Cc2ccc(F)cc2)nc2ccc(N3CCOCC3)cn2c1=O |
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| InChI | InChI=1S/C23H24FN5O4/c1-2-18-21(22(25)27-33-20(30)13-15-3-5-16(24)6-4-15)26-19-8-7-17(14-29(19)23(18)31)28-9-11-32-12-10-28/h3-8,14H,2,9-13H2,1H3,(H2,25,27) |
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| InChIKey | KANFJYRVSCILPI-UHFFFAOYSA-N |
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| XLogP | 1.64 |
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| TPSA | 111.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 453.47 |
| LogP ≤ 5 | 1.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
The IUPAC name of [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate (CID 91027698) is [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate is CCc1c(C(N)=NOC(=O)Cc2ccc(F)cc2)nc2ccc(N3CCOCC3)cn2c1=O.
What is the InChIKey of [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
The InChIKey is KANFJYRVSCILPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-2-18-21(22(25)27-33-20(30)13-15-3-5-16(24)6-4-15)26-19-8-7-17(14-29(19)23(18)31)28-9-11-32-12-10-28/h3-8,14H,2,9-13H2,1H3,(H2,25,27).
What are the key properties of [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
[[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate has a molecular weight of 453.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-ethyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 91027698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).