About 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 171762912) has the molecular formula C28H31F3N6O
and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine |
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| PubChem CID | 171762912 |
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| Molecular Formula | C28H31F3N6O |
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| Molecular Weight | 524.59 g/mol |
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| Exact Mass | 524.25 |
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| IUPAC Name | 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine |
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| SMILES | CCCCOc1cnc(-c2cccnc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1 |
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| InChI | InChI=1S/C28H31F3N6O/c1-5-6-14-38-22-16-34-25(21-8-7-13-32-24(21)18(2)3)36-26(22)33-15-19-9-11-20(12-10-19)27-35-23(17-37(27)4)28(29,30)31/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,33,34,36) |
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| InChIKey | HGAWDQVIRPPFQY-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 77.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.59 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine (CID 171762912) is 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine is CCCCOc1cnc(-c2cccnc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is HGAWDQVIRPPFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-5-6-14-38-22-16-34-25(21-8-7-13-32-24(21)18(2)3)36-26(22)33-15-19-9-11-20(12-10-19)27-35-23(17-37(27)4)28(29,30)31/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,33,34,36).
What are the key properties of 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine?
5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 524.59 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 171762912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).