About 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 155452385) has the molecular formula C24H25Cl2N3O5S
and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
Molecular Properties
| Compound Name | 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol |
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| PubChem CID | 155452385 |
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| Molecular Formula | C24H25Cl2N3O5S |
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| Molecular Weight | 538.45 g/mol |
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| Exact Mass | 537.09 |
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| IUPAC Name | 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol |
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| SMILES | Cc1ccc(SC2OC(CO)C(O)C(OCc3cc(-c4ccc(Cl)cc4)nc(N)n3)C2O)cc1Cl |
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| InChI | InChI=1S/C24H25Cl2N3O5S/c1-12-2-7-16(9-17(12)26)35-23-21(32)22(20(31)19(10-30)34-23)33-11-15-8-18(29-24(27)28-15)13-3-5-14(25)6-4-13/h2-9,19-23,30-32H,10-11H2,1H3,(H2,27,28,29) |
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| InChIKey | IDISAVBLLXAAEA-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 130.95 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.45 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 155452385) is 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is Cc1ccc(SC2OC(CO)C(O)C(OCc3cc(-c4ccc(Cl)cc4)nc(N)n3)C2O)cc1Cl.
What is the InChIKey of 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is IDISAVBLLXAAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5S/c1-12-2-7-16(9-17(12)26)35-23-21(32)22(20(31)19(10-30)34-23)33-11-15-8-18(29-24(27)28-15)13-3-5-14(25)6-4-13/h2-9,19-23,30-32H,10-11H2,1H3,(H2,27,28,29).
What are the key properties of 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 538.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]methoxy]-2-(3-chloro-4-methylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 155452385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).