About [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate
[[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate (PubChem CID 76655932) has the molecular formula C25H21FN4O4
and a molecular weight of 460.47 g/mol. Its IUPAC name is [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate.
Molecular Properties
| Compound Name | [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate |
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| PubChem CID | 76655932 |
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| Molecular Formula | C25H21FN4O4 |
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| Molecular Weight | 460.47 g/mol |
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| Exact Mass | 460.15 |
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| IUPAC Name | [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate |
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| SMILES | Cc1ccc2nc(C(N)=NOC(=O)Cc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1 |
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| InChI | InChI=1S/C25H21FN4O4/c1-16-7-12-20-28-22(24(27)29-34-21(31)13-17-8-10-19(26)11-9-17)23(25(32)30(20)14-16)33-15-18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3,(H2,27,29) |
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| InChIKey | SMXQRJOVIJGJPZ-UHFFFAOYSA-N |
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| XLogP | 3.13 |
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| TPSA | 108.28 Ų |
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| H-Bond Donors | 1 |
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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 | 460.47 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
The IUPAC name of [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate (CID 76655932) is [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate is Cc1ccc2nc(C(N)=NOC(=O)Cc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1.
What is the InChIKey of [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
The InChIKey is SMXQRJOVIJGJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-16-7-12-20-28-22(24(27)29-34-21(31)13-17-8-10-19(26)11-9-17)23(25(32)30(20)14-16)33-15-18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3,(H2,27,29).
What are the key properties of [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate?
[[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate has a molecular weight of 460.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 76655932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).