About 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine
4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine (PubChem CID 161279019) has the molecular formula C24H25Cl2FN2O4S
and a molecular weight of 527.45 g/mol. Its IUPAC name is 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine.
Molecular Properties
| Compound Name | 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine |
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| PubChem CID | 161279019 |
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| Molecular Formula | C24H25Cl2FN2O4S |
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| Molecular Weight | 527.45 g/mol |
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| Exact Mass | 526.09 |
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| IUPAC Name | 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine |
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| SMILES | CC(C)(c1ccc(OCc2ccnc(CS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(Cl)c1 |
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| InChI | InChI=1S/C24H25Cl2FN2O4S/c1-24(2,17-12-20(26)23(21(27)13-17)32-11-9-25)16-4-6-19(7-5-16)33-14-18-8-10-28-22(29-18)15-34(3,30)31/h4-8,10,12-13H,9,11,14-15H2,1-3H3 |
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| InChIKey | VEVFSOSMWSLADF-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 78.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.45 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
The IUPAC name of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine (CID 161279019) is 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine.
What is the SMILES notation for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
The canonical SMILES for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine is CC(C)(c1ccc(OCc2ccnc(CS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(Cl)c1.
What is the InChIKey of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
The InChIKey is VEVFSOSMWSLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN2O4S/c1-24(2,17-12-20(26)23(21(27)13-17)32-11-9-25)16-4-6-19(7-5-16)33-14-18-8-10-28-22(29-18)15-34(3,30)31/h4-8,10,12-13H,9,11,14-15H2,1-3H3.
What are the key properties of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine?
4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine has a molecular weight of 527.45 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine is sourced from PubChem (CID 161279019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).