About methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde
methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde (PubChem CID 159341167) has the molecular formula C30H30F2N4O6S2
and a molecular weight of 644.72 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde.
Molecular Properties
| Compound Name | methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde |
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| PubChem CID | 159341167 |
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| Molecular Formula | C30H30F2N4O6S2 |
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| Molecular Weight | 644.72 g/mol |
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| Exact Mass | 644.16 |
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| IUPAC Name | methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde |
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| SMILES | COC(=O)C(c1ccc(F)cc1)C(O)c1ccnc(SC)n1.COC(=O)Cc1ccc(F)cc1.CSc1nccc(C=O)n1 |
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| InChI | InChI=1S/C15H15FN2O3S.C9H9FO2.C6H6N2OS/c1-21-14(20)12(9-3-5-10(16)6-4-9)13(19)11-7-8-17-15(18-11)22-2;1-12-9(11)6-7-2-4-8(10)5-3-7;1-10-6-7-3-2-5(4-9)8-6/h3-8,12-13,19H,1-2H3;2-5H,6H2,1H3;2-4H,1H3 |
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| InChIKey | LGDREUZGDCEFRM-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 141.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.72 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde?
The IUPAC name of methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde (CID 159341167) is methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde.
What is the SMILES notation for methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde?
The canonical SMILES for methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde is COC(=O)C(c1ccc(F)cc1)C(O)c1ccnc(SC)n1.COC(=O)Cc1ccc(F)cc1.CSc1nccc(C=O)n1.
What is the InChIKey of methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde?
The InChIKey is LGDREUZGDCEFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S.C9H9FO2.C6H6N2OS/c1-21-14(20)12(9-3-5-10(16)6-4-9)13(19)11-7-8-17-15(18-11)22-2;1-12-9(11)6-7-2-4-8(10)5-3-7;1-10-6-7-3-2-5(4-9)8-6/h3-8,12-13,19H,1-2H3;2-5H,6H2,1H3;2-4H,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde?
methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde has a molecular weight of 644.72 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanylpyrimidin-4-yl)propanoate;2-methylsulfanylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 159341167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).