About tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 10412299) has the molecular formula C24H29N5O3S
and a molecular weight of 467.60 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate |
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| PubChem CID | 10412299 |
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| Molecular Formula | C24H29N5O3S |
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| Molecular Weight | 467.60 g/mol |
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| Exact Mass | 467.20 |
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| IUPAC Name | tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(COc2cc(Nc3ncc(-c4ccccc4)s3)ncn2)CC1 |
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| InChI | InChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)29-11-9-17(10-12-29)15-31-21-13-20(26-16-27-21)28-22-25-14-19(33-22)18-7-5-4-6-8-18/h4-8,13-14,16-17H,9-12,15H2,1-3H3,(H,25,26,27,28) |
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| InChIKey | HLFUHRZVPXEVOJ-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 89.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.60 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 10412299) is tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc(Nc3ncc(-c4ccccc4)s3)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is HLFUHRZVPXEVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)29-11-9-17(10-12-29)15-31-21-13-20(26-16-27-21)28-22-25-14-19(33-22)18-7-5-4-6-8-18/h4-8,13-14,16-17H,9-12,15H2,1-3H3,(H,25,26,27,28).
What are the key properties of tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 467.60 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10412299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).