About tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine
tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine (PubChem CID 174613554) has the molecular formula C32H41N3O5
and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine.
Molecular Properties
| Compound Name | tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine |
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| PubChem CID | 174613554 |
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| Molecular Formula | C32H41N3O5 |
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| Molecular Weight | 547.70 g/mol |
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| Exact Mass | 547.30 |
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| IUPAC Name | tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine |
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| SMILES | CC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc(C4OCCO4)cc3)CC2)ncc1OCc1ccccc1 |
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| InChI | InChI=1S/C27H31N3O3.C5H10O2/c1-20-25(33-19-22-5-3-2-4-6-22)18-28-26(29-20)17-21-11-13-30(14-12-21)24-9-7-23(8-10-24)27-31-15-16-32-27;1-5(2,3)7-4-6/h2-10,18,21,27H,11-17,19H2,1H3;4H,1-3H3 |
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| InChIKey | VBNRPEFIZWJBDP-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 83.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.70 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
The IUPAC name of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine (CID 174613554) is tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine.
What is the SMILES notation for tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
The canonical SMILES for tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine is CC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc(C4OCCO4)cc3)CC2)ncc1OCc1ccccc1.
What is the InChIKey of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
The InChIKey is VBNRPEFIZWJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.C5H10O2/c1-20-25(33-19-22-5-3-2-4-6-22)18-28-26(29-20)17-21-11-13-30(14-12-21)24-9-7-23(8-10-24)27-31-15-16-32-27;1-5(2,3)7-4-6/h2-10,18,21,27H,11-17,19H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine has a molecular weight of 547.70 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine is sourced from PubChem (CID 174613554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).