About 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid (PubChem CID 25210578) has the molecular formula C23H20ClF3N4O3S
and a molecular weight of 524.95 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid |
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| PubChem CID | 25210578 |
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| Molecular Formula | C23H20ClF3N4O3S |
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| Molecular Weight | 524.95 g/mol |
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| Exact Mass | 524.09 |
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| IUPAC Name | 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid |
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| SMILES | CN(C)c1nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O |
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| InChI | InChI=1S/C23H20ClF3N4O3S/c1-31(2)20-17(11-18(32)33)19(24)29-22(30-20)35-12-13-3-9-16(10-4-13)28-21(34)14-5-7-15(8-6-14)23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,34)(H,32,33) |
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| InChIKey | JABVSZSYBFHJFK-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.95 |
| LogP ≤ 5 | 5.39 |
| 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-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid (CID 25210578) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
The InChIKey is JABVSZSYBFHJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S/c1-31(2)20-17(11-18(32)33)19(24)29-22(30-20)35-12-13-3-9-16(10-4-13)28-21(34)14-5-7-15(8-6-14)23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,34)(H,32,33).
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid has a molecular weight of 524.95 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 25210578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).