About 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 166345251) has the molecular formula C27H24Br2N2O4
and a molecular weight of 600.31 g/mol. Its IUPAC name is 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate |
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| PubChem CID | 166345251 |
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| Molecular Formula | C27H24Br2N2O4 |
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| Molecular Weight | 600.31 g/mol |
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| Exact Mass | 598.01 |
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| IUPAC Name | 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate |
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| SMILES | COCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)NC1c1ccc(-c2ccccc2Br)cc1 |
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| InChI | InChI=1S/C27H24Br2N2O4/c1-17-24(26(32)35-16-15-34-2)25(30-27(33)31(17)21-13-11-20(28)12-14-21)19-9-7-18(8-10-19)22-5-3-4-6-23(22)29/h3-14,25H,15-16H2,1-2H3,(H,30,33) |
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| InChIKey | BMYOXMYMLVPOJZ-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 67.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.31 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 166345251) is 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)NC1c1ccc(-c2ccccc2Br)cc1.
What is the InChIKey of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BMYOXMYMLVPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2N2O4/c1-17-24(26(32)35-16-15-34-2)25(30-27(33)31(17)21-13-11-20(28)12-14-21)19-9-7-18(8-10-19)22-5-3-4-6-23(22)29/h3-14,25H,15-16H2,1-2H3,(H,30,33).
What are the key properties of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 600.31 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 166345251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).