About 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71181452) has the molecular formula C30H41FN4OS
and a molecular weight of 524.75 g/mol. Its IUPAC name is 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one |
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| PubChem CID | 71181452 |
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| Molecular Formula | C30H41FN4OS |
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| Molecular Weight | 524.75 g/mol |
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| Exact Mass | 524.30 |
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| IUPAC Name | 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one |
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| SMILES | CCCCCCCCCCCCn1ccnc1Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 |
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| InChI | InChI=1S/C30H41FN4OS/c1-2-3-4-5-6-7-8-9-10-11-20-34-21-19-32-28(34)22-35-27-14-12-13-26(27)29(36)33-30(35)37-23-24-15-17-25(31)18-16-24/h15-19,21H,2-14,20,22-23H2,1H3 |
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| InChIKey | XANVWSIZOKNBDE-UHFFFAOYSA-N |
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| XLogP | 7.33 |
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| TPSA | 52.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.75 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71181452) is 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCCCCCCCCCCCn1ccnc1Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.
What is the InChIKey of 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is XANVWSIZOKNBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4OS/c1-2-3-4-5-6-7-8-9-10-11-20-34-21-19-32-28(34)22-35-27-14-12-13-26(27)29(36)33-30(35)37-23-24-15-17-25(31)18-16-24/h15-19,21H,2-14,20,22-23H2,1H3.
What are the key properties of 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 524.75 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-dodecylimidazol-2-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71181452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).