About tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 86675724) has the molecular formula C30H34F3N5O4
and a molecular weight of 585.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate |
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| PubChem CID | 86675724 |
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| Molecular Formula | C30H34F3N5O4 |
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| Molecular Weight | 585.63 g/mol |
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| Exact Mass | 585.26 |
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| IUPAC Name | tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)C1 |
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| InChI | InChI=1S/C30H34F3N5O4/c1-29(2,3)42-28(40)38-14-15-41-25(18-38)20-8-11-22(12-9-20)36-27-35-17-23(30(31,32)33)24(37-27)13-10-19-6-4-5-7-21(19)16-26(34)39/h4-9,11-12,17,25H,10,13-16,18H2,1-3H3,(H2,34,39)(H,35,36,37) |
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| InChIKey | YXZBLFQQKNHLID-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 119.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.63 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (CID 86675724) is tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)C1.
What is the InChIKey of tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is YXZBLFQQKNHLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-29(2,3)42-28(40)38-14-15-41-25(18-38)20-8-11-22(12-9-20)36-27-35-17-23(30(31,32)33)24(37-27)13-10-19-6-4-5-7-21(19)16-26(34)39/h4-9,11-12,17,25H,10,13-16,18H2,1-3H3,(H2,34,39)(H,35,36,37).
What are the key properties of tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 585.63 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 86675724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).