About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 86626873) has the molecular formula C31H26F9N3O2S
and a molecular weight of 675.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine |
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| PubChem CID | 86626873 |
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| Molecular Formula | C31H26F9N3O2S |
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| Molecular Weight | 675.62 g/mol |
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| Exact Mass | 675.16 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine |
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| SMILES | CSCCOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1 |
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| InChI | InChI=1S/C31H26F9N3O2S/c1-46-10-9-44-26-15-41-28(42-16-26)43(17-21-11-24(30(35,36)37)14-25(12-21)31(38,39)40)18-22-13-23(29(32,33)34)7-8-27(22)45-19-20-5-3-2-4-6-20/h2-8,11-16H,9-10,17-19H2,1H3 |
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| InChIKey | MQPSHIXUZZVSNR-UHFFFAOYSA-N |
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| XLogP | 9.06 |
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| TPSA | 47.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 675.62 |
| LogP ≤ 5 | 9.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 86626873) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is CSCCOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is MQPSHIXUZZVSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F9N3O2S/c1-46-10-9-44-26-15-41-28(42-16-26)43(17-21-11-24(30(35,36)37)14-25(12-21)31(38,39)40)18-22-13-23(29(32,33)34)7-8-27(22)45-19-20-5-3-2-4-6-20/h2-8,11-16H,9-10,17-19H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 675.62 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86626873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).