About 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4729298) has the molecular formula C25H16FN5O2
and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
Molecular Properties
| Compound Name | 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile |
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| PubChem CID | 4729298 |
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| Molecular Formula | C25H16FN5O2 |
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| Molecular Weight | 437.43 g/mol |
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| Exact Mass | 437.13 |
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| IUPAC Name | 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile |
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| SMILES | Cn1c(C(C#N)=Cc2c(Oc3ccc(F)cc3)nc3ccccn3c2=O)nc2ccccc21 |
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| InChI | InChI=1S/C25H16FN5O2/c1-30-21-7-3-2-6-20(21)28-23(30)16(15-27)14-19-24(33-18-11-9-17(26)10-12-18)29-22-8-4-5-13-31(22)25(19)32/h2-14H,1H3 |
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| InChIKey | RWFPMMUXLTTYKV-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 85.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 437.43 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 4729298) is 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(C(C#N)=Cc2c(Oc3ccc(F)cc3)nc3ccccn3c2=O)nc2ccccc21.
What is the InChIKey of 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is RWFPMMUXLTTYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5O2/c1-30-21-7-3-2-6-20(21)28-23(30)16(15-27)14-19-24(33-18-11-9-17(26)10-12-18)29-22-8-4-5-13-31(22)25(19)32/h2-14H,1H3.
What are the key properties of 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 437.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4729298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).