About (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
(4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90696875) has the molecular formula C27H24ClFN2O4
and a molecular weight of 494.95 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate |
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| PubChem CID | 90696875 |
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| Molecular Formula | C27H24ClFN2O4 |
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| Molecular Weight | 494.95 g/mol |
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| Exact Mass | 494.14 |
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| IUPAC Name | (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate |
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| SMILES | COc1cccc(C2NC(=O)N=C(CCc3cccc(Cl)c3)C2C(=O)OCc2ccc(F)cc2)c1 |
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| InChI | InChI=1S/C27H24ClFN2O4/c1-34-22-7-3-5-19(15-22)25-24(26(32)35-16-18-8-11-21(29)12-9-18)23(30-27(33)31-25)13-10-17-4-2-6-20(28)14-17/h2-9,11-12,14-15,24-25H,10,13,16H2,1H3,(H,31,33) |
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| InChIKey | YKGOMYRRRHBGOW-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 76.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.95 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90696875) is (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(C2NC(=O)N=C(CCc3cccc(Cl)c3)C2C(=O)OCc2ccc(F)cc2)c1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YKGOMYRRRHBGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O4/c1-34-22-7-3-5-19(15-22)25-24(26(32)35-16-18-8-11-21(29)12-9-18)23(30-27(33)31-25)13-10-17-4-2-6-20(28)14-17/h2-9,11-12,14-15,24-25H,10,13,16H2,1H3,(H,31,33).
What are the key properties of (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
(4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 494.95 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-6-(3-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90696875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).