About ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 59673986) has the molecular formula C20H28BrN5O4S
and a molecular weight of 514.45 g/mol. Its IUPAC name is ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
Molecular Properties
| Compound Name | ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate |
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| PubChem CID | 59673986 |
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| Molecular Formula | C20H28BrN5O4S |
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| Molecular Weight | 514.45 g/mol |
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| Exact Mass | 513.10 |
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| IUPAC Name | ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate |
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| SMILES | CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1C |
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| InChI | InChI=1S/C20H28BrN5O4S/c1-7-30-19(27)26-31(6,29)16-9-8-14(10-12(16)2)24-18-22-11-15(21)17(25-18)23-13(3)20(4,5)28/h8-11,13,28H,7H2,1-6H3,(H2,22,23,24,25)/t13-,31?/m1/s1 |
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| InChIKey | QRFLQPASPZXMRX-BWFPZVSSSA-N |
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| XLogP | 4.48 |
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| TPSA | 125.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.45 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 59673986) is ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1C.
What is the InChIKey of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is QRFLQPASPZXMRX-BWFPZVSSSA-N. The full InChI is InChI=1S/C20H28BrN5O4S/c1-7-30-19(27)26-31(6,29)16-9-8-14(10-12(16)2)24-18-22-11-15(21)17(25-18)23-13(3)20(4,5)28/h8-11,13,28H,7H2,1-6H3,(H2,22,23,24,25)/t13-,31?/m1/s1.
What are the key properties of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 514.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 59673986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).