About (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone (PubChem CID 157238037) has the molecular formula C26H24F2N6O3S2
and a molecular weight of 570.65 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone.
Molecular Properties
| Compound Name | (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone |
|---|
| PubChem CID | 157238037 |
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| Molecular Formula | C26H24F2N6O3S2 |
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| Molecular Weight | 570.65 g/mol |
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| Exact Mass | 570.13 |
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| IUPAC Name | (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone |
|---|
| SMILES | CCS(=O)c1ncc(C(=O)c2ccc(F)cc2)c(N)n1.CCSc1ncc(C(=O)c2ccc(F)cc2)c(N)n1 |
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| InChI | InChI=1S/C13H12FN3O2S.C13H12FN3OS/c1-2-20(19)13-16-7-10(12(15)17-13)11(18)8-3-5-9(14)6-4-8;1-2-19-13-16-7-10(12(15)17-13)11(18)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17);3-7H,2H2,1H3,(H2,15,16,17) |
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| InChIKey | AUWLBMBTOTUYNN-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 154.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 570.65 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone (CID 157238037) is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone is CCS(=O)c1ncc(C(=O)c2ccc(F)cc2)c(N)n1.CCSc1ncc(C(=O)c2ccc(F)cc2)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone?
The InChIKey is AUWLBMBTOTUYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S.C13H12FN3OS/c1-2-20(19)13-16-7-10(12(15)17-13)11(18)8-3-5-9(14)6-4-8;1-2-19-13-16-7-10(12(15)17-13)11(18)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17);3-7H,2H2,1H3,(H2,15,16,17).
What are the key properties of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone?
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone has a molecular weight of 570.65 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 157238037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).