About 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide
3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 18540805) has the molecular formula C27H34FN5O3S
and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide.
Molecular Properties
| Compound Name | 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide |
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| PubChem CID | 18540805 |
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| Molecular Formula | C27H34FN5O3S |
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| Molecular Weight | 527.67 g/mol |
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| Exact Mass | 527.24 |
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| IUPAC Name | 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide |
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| SMILES | CCCCCCCCNC(=O)CC(c1cnc(=O)[nH]c1)c1cn(C)c(SCc2ccc(F)cc2)nc1=O |
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| InChI | InChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-29-24(34)14-22(20-15-30-26(36)31-16-20)23-17-33(2)27(32-25(23)35)37-18-19-9-11-21(28)12-10-19/h9-12,15-17,22H,3-8,13-14,18H2,1-2H3,(H,29,34)(H,30,31,36) |
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| InChIKey | GPABVVXXIQGEQP-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 109.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.67 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide (CID 18540805) is 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide is CCCCCCCCNC(=O)CC(c1cnc(=O)[nH]c1)c1cn(C)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is GPABVVXXIQGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-29-24(34)14-22(20-15-30-26(36)31-16-20)23-17-33(2)27(32-25(23)35)37-18-19-9-11-21(28)12-10-19/h9-12,15-17,22H,3-8,13-14,18H2,1-2H3,(H,29,34)(H,30,31,36).
What are the key properties of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 527.67 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 18540805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).