About benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 89442524) has the molecular formula C26H27F3N6O3
and a molecular weight of 528.54 g/mol. Its IUPAC name is benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate |
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| PubChem CID | 89442524 |
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| Molecular Formula | C26H27F3N6O3 |
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| Molecular Weight | 528.54 g/mol |
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| Exact Mass | 528.21 |
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| IUPAC Name | benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate |
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| SMILES | Nc1ncnc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)c1C=O |
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| InChI | InChI=1S/C26H27F3N6O3/c27-26(28,29)20-8-6-19(7-9-20)22(14-31-25(37)38-16-18-4-2-1-3-5-18)34-10-12-35(13-11-34)24-21(15-36)23(30)32-17-33-24/h1-9,15,17,22H,10-14,16H2,(H,31,37)(H2,30,32,33) |
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| InChIKey | JVVOXDMXZKLGIE-UHFFFAOYSA-N |
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| XLogP | 3.68 |
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| TPSA | 113.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.54 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 89442524) is benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is Nc1ncnc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)c1C=O.
What is the InChIKey of benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is JVVOXDMXZKLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)20-8-6-19(7-9-20)22(14-31-25(37)38-16-18-4-2-1-3-5-18)34-10-12-35(13-11-34)24-21(15-36)23(30)32-17-33-24/h1-9,15,17,22H,10-14,16H2,(H,31,37)(H2,30,32,33).
What are the key properties of benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 528.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 89442524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).