About N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 171572753) has the molecular formula C41H39N3O4S
and a molecular weight of 669.85 g/mol. Its IUPAC name is N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide |
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| PubChem CID | 171572753 |
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| Molecular Formula | C41H39N3O4S |
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| Molecular Weight | 669.85 g/mol |
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| Exact Mass | 669.27 |
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| IUPAC Name | N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide |
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| SMILES | CN(c1nccc(COc2ccc(C(C)(C)c3ccc(OC(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)n1)S(C)(=O)=O |
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| InChI | InChI=1S/C41H39N3O4S/c1-40(2,31-20-24-37(25-21-31)47-30-36-28-29-42-39(43-36)44(3)49(4,45)46)32-22-26-38(27-23-32)48-41(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-29H,30H2,1-4H3 |
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| InChIKey | SAGIEDREBVYAMG-UHFFFAOYSA-N |
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| XLogP | 8.15 |
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| TPSA | 81.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 669.85 |
| LogP ≤ 5 | 8.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 171572753) is N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CN(c1nccc(COc2ccc(C(C)(C)c3ccc(OC(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)n1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is SAGIEDREBVYAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O4S/c1-40(2,31-20-24-37(25-21-31)47-30-36-28-29-42-39(43-36)44(3)49(4,45)46)32-22-26-38(27-23-32)48-41(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-29H,30H2,1-4H3.
What are the key properties of N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 669.85 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 171572753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).