About 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 25235553) has the molecular formula C24H23F3N4O3S
and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| PubChem CID | 25235553 |
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| Molecular Formula | C24H23F3N4O3S |
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| Molecular Weight | 504.53 g/mol |
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| Exact Mass | 504.14 |
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| IUPAC Name | 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| SMILES | CSc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O |
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| InChI | InChI=1S/C24H23F3N4O3S/c1-31(2)21-18(13-20(32)33)23(35-3)30-19(29-21)12-14-4-10-17(11-5-14)28-22(34)15-6-8-16(9-7-15)24(25,26)27/h4-11H,12-13H2,1-3H3,(H,28,34)(H,32,33) |
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| InChIKey | KEXMZVMLXAVIFL-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 95.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 504.53 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 25235553) is 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CSc1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is KEXMZVMLXAVIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-31(2)21-18(13-20(32)33)23(35-3)30-19(29-21)12-14-4-10-17(11-5-14)28-22(34)15-6-8-16(9-7-15)24(25,26)27/h4-11H,12-13H2,1-3H3,(H,28,34)(H,32,33).
What are the key properties of 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 504.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-6-methylsulfanyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 25235553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).