About 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one (PubChem CID 54676111) has the molecular formula C26H34N2O4S
and a molecular weight of 470.64 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one.
Molecular Properties
| Compound Name | 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one |
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| PubChem CID | 54676111 |
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| Molecular Formula | C26H34N2O4S |
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| Molecular Weight | 470.64 g/mol |
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| Exact Mass | 470.22 |
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| IUPAC Name | 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one |
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| SMILES | Cc1cc(SC2=C(O)CC(CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO |
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| InChI | InChI=1S/C26H34N2O4S/c1-16(2)26(8-7-18-12-27-15-28-13-18)11-21(30)23(24(31)32-26)33-22-9-17(3)19(14-29)10-20(22)25(4,5)6/h9-10,12-13,15-16,29-30H,7-8,11,14H2,1-6H3 |
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| InChIKey | GAUJAJAMAJWHNY-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 92.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.64 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one (CID 54676111) is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one?
The InChIKey is GAUJAJAMAJWHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-16(2)26(8-7-18-12-27-15-28-13-18)11-21(30)23(24(31)32-26)33-22-9-17(3)19(14-29)10-20(22)25(4,5)6/h9-10,12-13,15-16,29-30H,7-8,11,14H2,1-6H3.
What are the key properties of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one?
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one has a molecular weight of 470.64 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54676111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).