About 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one
4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one (PubChem CID 67373871) has the molecular formula C25H36F3N7O
and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one.
Molecular Properties
| Compound Name | 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one |
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| PubChem CID | 67373871 |
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| Molecular Formula | C25H36F3N7O |
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| Molecular Weight | 507.61 g/mol |
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| Exact Mass | 507.29 |
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| IUPAC Name | 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one |
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| SMILES | Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)nc1N1CCC1 |
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| InChI | InChI=1S/C25H36F3N7O/c1-18-17-35(23(36)31-21(18)34-10-7-11-34)9-6-5-8-32-12-14-33(15-13-32)20-16-19(25(26,27)28)29-22(30-20)24(2,3)4/h16-17H,5-15H2,1-4H3 |
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| InChIKey | LRPXUGICHFFNBP-UHFFFAOYSA-N |
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| XLogP | 3.47 |
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| TPSA | 70.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.61 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one (CID 67373871) is 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one is Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)nc1N1CCC1.
What is the InChIKey of 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one?
The InChIKey is LRPXUGICHFFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N7O/c1-18-17-35(23(36)31-21(18)34-10-7-11-34)9-6-5-8-32-12-14-33(15-13-32)20-16-19(25(26,27)28)29-22(30-20)24(2,3)4/h16-17H,5-15H2,1-4H3.
What are the key properties of 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one?
4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one has a molecular weight of 507.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 67373871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).