About 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate
5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate (PubChem CID 22725143) has the molecular formula C28H23F2N3O7
and a molecular weight of 551.50 g/mol. Its IUPAC name is 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate.
Molecular Properties
| Compound Name | 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate |
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| PubChem CID | 22725143 |
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| Molecular Formula | C28H23F2N3O7 |
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| Molecular Weight | 551.50 g/mol |
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| Exact Mass | 551.15 |
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| IUPAC Name | 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate |
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| SMILES | CCC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(OC)=N1 |
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| InChI | InChI=1S/C28H23F2N3O7/c1-3-23-24(26(34)39-16-17-7-5-4-6-8-17)25(18-9-14-21(29)22(30)15-18)32(27(31-23)38-2)28(35)40-20-12-10-19(11-13-20)33(36)37/h4-15,25H,3,16H2,1-2H3 |
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| InChIKey | NDZCAPUQKOMKTI-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 120.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.50 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate (CID 22725143) is 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate is CCC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(OC)=N1.
What is the InChIKey of 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate?
The InChIKey is NDZCAPUQKOMKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O7/c1-3-23-24(26(34)39-16-17-7-5-4-6-8-17)25(18-9-14-21(29)22(30)15-18)32(27(31-23)38-2)28(35)40-20-12-10-19(11-13-20)33(36)37/h4-15,25H,3,16H2,1-2H3.
What are the key properties of 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate?
5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate has a molecular weight of 551.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 22725143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).