About methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59191527) has the molecular formula C23H22ClF3N6O2
and a molecular weight of 506.92 g/mol. Its IUPAC name is methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate |
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| PubChem CID | 59191527 |
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| Molecular Formula | C23H22ClF3N6O2 |
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| Molecular Weight | 506.92 g/mol |
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| Exact Mass | 506.14 |
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| IUPAC Name | methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate |
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| SMILES | COC(=O)c1cnc(N2CCN(c3nnc(-c4cccc(Cl)c4)c(C)c3C)CC2)nc1C(F)(F)F |
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| InChI | InChI=1S/C23H22ClF3N6O2/c1-13-14(2)20(31-30-18(13)15-5-4-6-16(24)11-15)32-7-9-33(10-8-32)22-28-12-17(21(34)35-3)19(29-22)23(25,26)27/h4-6,11-12H,7-10H2,1-3H3 |
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| InChIKey | OINZBZIQNKTIFH-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 84.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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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 | 506.92 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59191527) is methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(-c4cccc(Cl)c4)c(C)c3C)CC2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is OINZBZIQNKTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c1-13-14(2)20(31-30-18(13)15-5-4-6-16(24)11-15)32-7-9-33(10-8-32)22-28-12-17(21(34)35-3)19(29-22)23(25,26)27/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 506.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59191527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).