About 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one (PubChem CID 138620795) has the molecular formula C33H29FN4O6S
and a molecular weight of 628.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one.
Molecular Properties
| Compound Name | 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one |
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| PubChem CID | 138620795 |
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| Molecular Formula | C33H29FN4O6S |
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| Molecular Weight | 628.68 g/mol |
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| Exact Mass | 628.18 |
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| IUPAC Name | 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one |
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| SMILES | Cc1cc(-c2cnc(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1 |
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| InChI | InChI=1S/C33H29FN4O6S/c1-22-15-28(26-17-35-33(39)38(19-26)18-23-11-12-30-31(16-23)44-21-43-30)37-32(36-22)45(40,41)14-13-29(24-7-3-2-4-8-24)42-20-25-9-5-6-10-27(25)34/h2-12,15-17,19,29H,13-14,18,20-21H2,1H3 |
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| InChIKey | AFEOMAOLIZBNFD-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 122.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 628.68 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one (CID 138620795) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one is Cc1cc(-c2cnc(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?
The InChIKey is AFEOMAOLIZBNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O6S/c1-22-15-28(26-17-35-33(39)38(19-26)18-23-11-12-30-31(16-23)44-21-43-30)37-32(36-22)45(40,41)14-13-29(24-7-3-2-4-8-24)42-20-25-9-5-6-10-27(25)34/h2-12,15-17,19,29H,13-14,18,20-21H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one has a molecular weight of 628.68 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one is sourced from PubChem (CID 138620795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).