About 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine
4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine (PubChem CID 155702083) has the molecular formula C23H24Cl2FN3O2S
and a molecular weight of 496.44 g/mol. Its IUPAC name is 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine |
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| PubChem CID | 155702083 |
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| Molecular Formula | C23H24Cl2FN3O2S |
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| Molecular Weight | 496.44 g/mol |
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| Exact Mass | 495.10 |
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| IUPAC Name | 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine |
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| SMILES | CSNc1nccc(COc2ccc(C(C)(C)c3cc(F)c(OCCCl)c(Cl)c3)cc2)n1 |
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| InChI | InChI=1S/C23H24Cl2FN3O2S/c1-23(2,16-12-19(25)21(20(26)13-16)30-11-9-24)15-4-6-18(7-5-15)31-14-17-8-10-27-22(28-17)29-32-3/h4-8,10,12-13H,9,11,14H2,1-3H3,(H,27,28,29) |
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| InChIKey | BJJRGCASIGOGPG-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 56.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.44 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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]-N-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine (CID 155702083) is 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine is CSNc1nccc(COc2ccc(C(C)(C)c3cc(F)c(OCCCl)c(Cl)c3)cc2)n1.
What is the InChIKey of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine?
The InChIKey is BJJRGCASIGOGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O2S/c1-23(2,16-12-19(25)21(20(26)13-16)30-11-9-24)15-4-6-18(7-5-15)31-14-17-8-10-27-22(28-17)29-32-3/h4-8,10,12-13H,9,11,14H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine?
4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-N-methylsulfanylpyrimidin-2-amine has a molecular weight of 496.44 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 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]-N-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 155702083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).