About 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 68634893) has the molecular formula C35H30FN3O2S2
and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one |
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| PubChem CID | 68634893 |
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| Molecular Formula | C35H30FN3O2S2 |
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| Molecular Weight | 607.78 g/mol |
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| Exact Mass | 607.18 |
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| IUPAC Name | 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one |
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| SMILES | Cc1ncc(-c2sc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)cc2C)s1 |
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| InChI | InChI=1S/C35H30FN3O2S2/c1-22-19-29(43-33(22)30-20-37-24(3)42-30)31-23(2)38-34(39(35(31)40)18-17-25-11-6-4-7-12-25)27-15-10-16-28(36)32(27)41-21-26-13-8-5-9-14-26/h4-16,19-20H,17-18,21H2,1-3H3 |
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| InChIKey | PLKLYBUZFANSCT-UHFFFAOYSA-N |
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| XLogP | 8.65 |
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| TPSA | 57.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.78 |
| LogP ≤ 5 | 8.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (CID 68634893) is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is Cc1ncc(-c2sc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)cc2C)s1.
What is the InChIKey of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is PLKLYBUZFANSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O2S2/c1-22-19-29(43-33(22)30-20-37-24(3)42-30)31-23(2)38-34(39(35(31)40)18-17-25-11-6-4-7-12-25)27-15-10-16-28(36)32(27)41-21-26-13-8-5-9-14-26/h4-16,19-20H,17-18,21H2,1-3H3.
What are the key properties of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 607.78 g/mol, XLogP of 8.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 68634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).