About 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide
2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide (PubChem CID 169183696) has the molecular formula C19H29F3N6O2S
and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide.
Molecular Properties
| Compound Name | 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide |
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| PubChem CID | 169183696 |
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| Molecular Formula | C19H29F3N6O2S |
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| Molecular Weight | 462.54 g/mol |
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| Exact Mass | 462.20 |
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| IUPAC Name | 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide |
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| SMILES | CCC(C)/C(N)=N/C=C(\C)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C19H29F3N6O2S/c1-5-12(2)17(23)24-10-13(3)16-15(19(20,21)22)11-25-18(27-16)26-14-6-8-28(9-7-14)31(4,29)30/h10-12,14H,5-9H2,1-4H3,(H2,23,24)(H,25,26,27)/b13-10+ |
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| InChIKey | KQUXCDAFHXYUOH-JLHYYAGUSA-N |
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| XLogP | 3.10 |
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| TPSA | 113.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 462.54 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The IUPAC name of 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide (CID 169183696) is 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide.
What is the SMILES notation for 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The canonical SMILES for 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide is CCC(C)/C(N)=N/C=C(\C)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F.
What is the InChIKey of 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
The InChIKey is KQUXCDAFHXYUOH-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H29F3N6O2S/c1-5-12(2)17(23)24-10-13(3)16-15(19(20,21)22)11-25-18(27-16)26-14-6-8-28(9-7-14)31(4,29)30/h10-12,14H,5-9H2,1-4H3,(H2,23,24)(H,25,26,27)/b13-10+.
What are the key properties of 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide?
2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide has a molecular weight of 462.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]butanimidamide is sourced from PubChem (CID 169183696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).