About 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid (PubChem CID 25253059) has the molecular formula C25H26F3N5O3S
and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid |
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| PubChem CID | 25253059 |
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| Molecular Formula | C25H26F3N5O3S |
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| Molecular Weight | 533.58 g/mol |
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| Exact Mass | 533.17 |
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| IUPAC Name | 2-[4,6-bis(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(N(C)C)c1CC(=O)O |
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| InChI | InChI=1S/C25H26F3N5O3S/c1-32(2)21-19(13-20(34)35)22(33(3)4)31-24(30-21)37-14-15-5-11-18(12-6-15)29-23(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) |
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| InChIKey | HVOUVWBZVNTQCY-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 98.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.58 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid (CID 25253059) is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-bis(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(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
The InChIKey is HVOUVWBZVNTQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-32(2)21-19(13-20(34)35)22(33(3)4)31-24(30-21)37-14-15-5-11-18(12-6-15)29-23(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35).
What are the key properties of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid?
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid has a molecular weight of 533.58 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 25253059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).