About 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal
4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal (PubChem CID 155587317) has the molecular formula C20H15ClF4N4O3S2
and a molecular weight of 534.94 g/mol. Its IUPAC name is 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal.
Molecular Properties
| Compound Name | 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal |
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| PubChem CID | 155587317 |
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| Molecular Formula | C20H15ClF4N4O3S2 |
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| Molecular Weight | 534.94 g/mol |
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| Exact Mass | 534.02 |
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| IUPAC Name | 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal |
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| SMILES | Nn1c(C(F)(F)F)cc(=O)n(-c2cc(Sc3cccnc3SCCCC=O)c(Cl)cc2F)c1=O |
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| InChI | InChI=1S/C20H15ClF4N4O3S2/c21-11-8-12(22)13(28-17(31)10-16(20(23,24)25)29(26)19(28)32)9-15(11)34-14-4-3-5-27-18(14)33-7-2-1-6-30/h3-6,8-10H,1-2,7,26H2 |
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| InChIKey | FTCKSCRLWNHYKP-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 99.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.94 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal?
The IUPAC name of 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal (CID 155587317) is 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal.
What is the SMILES notation for 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal?
The canonical SMILES for 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal is Nn1c(C(F)(F)F)cc(=O)n(-c2cc(Sc3cccnc3SCCCC=O)c(Cl)cc2F)c1=O.
What is the InChIKey of 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal?
The InChIKey is FTCKSCRLWNHYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O3S2/c21-11-8-12(22)13(28-17(31)10-16(20(23,24)25)29(26)19(28)32)9-15(11)34-14-4-3-5-27-18(14)33-7-2-1-6-30/h3-6,8-10H,1-2,7,26H2.
What are the key properties of 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal?
4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal has a molecular weight of 534.94 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-2-pyridinyl]sulfanyl]butanal is sourced from PubChem (CID 155587317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).