About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide (PubChem CID 86719989) has the molecular formula C26H30Cl2N6O2Si
and a molecular weight of 557.56 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide |
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| PubChem CID | 86719989 |
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| Molecular Formula | C26H30Cl2N6O2Si |
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| Molecular Weight | 557.56 g/mol |
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| Exact Mass | 556.16 |
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| IUPAC Name | N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide |
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| SMILES | Cc1ncc(-n2ccc3cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c4c(Cl)ncnc4Cl)ccc32)cn1 |
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| InChI | InChI=1S/C26H30Cl2N6O2Si/c1-17-29-14-20(15-30-17)33-10-9-18-13-19(7-8-21(18)33)34(11-12-36-37(5,6)26(2,3)4)25(35)22-23(27)31-16-32-24(22)28/h7-10,13-16H,11-12H2,1-6H3 |
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| InChIKey | OFNSWQVTKDARSV-UHFFFAOYSA-N |
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| XLogP | 6.49 |
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| TPSA | 86.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.56 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide (CID 86719989) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide is Cc1ncc(-n2ccc3cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c4c(Cl)ncnc4Cl)ccc32)cn1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide?
The InChIKey is OFNSWQVTKDARSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N6O2Si/c1-17-29-14-20(15-30-17)33-10-9-18-13-19(7-8-21(18)33)34(11-12-36-37(5,6)26(2,3)4)25(35)22-23(27)31-16-32-24(22)28/h7-10,13-16H,11-12H2,1-6H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide has a molecular weight of 557.56 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2-methylpyrimidin-5-yl)indol-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 86719989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).