About methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate (PubChem CID 59302527) has the molecular formula C28H39Cl2N3O4Si
and a molecular weight of 580.63 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate |
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| PubChem CID | 59302527 |
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| Molecular Formula | C28H39Cl2N3O4Si |
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| Molecular Weight | 580.63 g/mol |
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| Exact Mass | 579.21 |
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| IUPAC Name | methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate |
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| SMILES | COC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1 |
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| InChI | InChI=1S/C28H39Cl2N3O4Si/c1-28(2,3)38(5,6)37-16-15-33(27(35)24-25(29)31-18-32-26(24)30)22-13-11-21(12-14-22)20-9-7-19(8-10-20)17-23(34)36-4/h11-14,18-20H,7-10,15-17H2,1-6H3 |
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| InChIKey | OKDQKJMIADQKPF-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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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 | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.63 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate (CID 59302527) is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The InChIKey is OKDQKJMIADQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N3O4Si/c1-28(2,3)38(5,6)37-16-15-33(27(35)24-25(29)31-18-32-26(24)30)22-13-11-21(12-14-22)20-9-7-19(8-10-20)17-23(34)36-4/h11-14,18-20H,7-10,15-17H2,1-6H3.
What are the key properties of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate has a molecular weight of 580.63 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 59302527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).