About methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (PubChem CID 70823882) has the molecular formula C24H41N5O3S
and a molecular weight of 479.69 g/mol. Its IUPAC name is methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate |
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| PubChem CID | 70823882 |
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| Molecular Formula | C24H41N5O3S |
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| Molecular Weight | 479.69 g/mol |
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| Exact Mass | 479.29 |
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| IUPAC Name | methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate |
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| SMILES | COC(=O)C1CNCC(N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCCCSC)C1 |
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| InChI | InChI=1S/C24H41N5O3S/c1-16(2)15-29(18-11-17(12-25-13-18)22(31)32-6)21(30)19-14-27-23(24(3,4)5)28-20(19)26-9-8-10-33-7/h14,16-18,25H,8-13,15H2,1-7H3,(H,26,27,28) |
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| InChIKey | JSROFEXNNKVRNU-UHFFFAOYSA-N |
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| XLogP | 3.19 |
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| TPSA | 96.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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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 | 479.69 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 2 |
| 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 methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The IUPAC name of methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (CID 70823882) is methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The canonical SMILES for methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is COC(=O)C1CNCC(N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCCCSC)C1.
What is the InChIKey of methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The InChIKey is JSROFEXNNKVRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O3S/c1-16(2)15-29(18-11-17(12-25-13-18)22(31)32-6)21(30)19-14-27-23(24(3,4)5)28-20(19)26-9-8-10-33-7/h14,16-18,25H,8-13,15H2,1-7H3,(H,26,27,28).
What are the key properties of methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate has a molecular weight of 479.69 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 70823882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).