About 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (PubChem CID 16544031) has the molecular formula C25H16BrFN4O2S
and a molecular weight of 535.40 g/mol. Its IUPAC name is 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one |
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| PubChem CID | 16544031 |
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| Molecular Formula | C25H16BrFN4O2S |
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| Molecular Weight | 535.40 g/mol |
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| Exact Mass | 534.02 |
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| IUPAC Name | 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one |
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| SMILES | O=C1/C(=C\c2ccccc2)N=C(SCc2cc(=O)n3cc(Br)ccc3n2)N1c1ccc(F)cc1 |
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| InChI | InChI=1S/C25H16BrFN4O2S/c26-17-6-11-22-28-19(13-23(32)30(22)14-17)15-34-25-29-21(12-16-4-2-1-3-5-16)24(33)31(25)20-9-7-18(27)8-10-20/h1-14H,15H2/b21-12+ |
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| InChIKey | FVXKORXZXQQRPT-CIAFOILYSA-N |
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| XLogP | 5.27 |
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| TPSA | 67.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.40 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (CID 16544031) is 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is O=C1/C(=C\c2ccccc2)N=C(SCc2cc(=O)n3cc(Br)ccc3n2)N1c1ccc(F)cc1.
What is the InChIKey of 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FVXKORXZXQQRPT-CIAFOILYSA-N. The full InChI is InChI=1S/C25H16BrFN4O2S/c26-17-6-11-22-28-19(13-23(32)30(22)14-17)15-34-25-29-21(12-16-4-2-1-3-5-16)24(33)31(25)20-9-7-18(27)8-10-20/h1-14H,15H2/b21-12+.
What are the key properties of 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 535.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).