About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine (PubChem CID 172586759) has the molecular formula C28H27F3N6O3
and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine.
Molecular Properties
| Compound Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine |
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| PubChem CID | 172586759 |
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| Molecular Formula | C28H27F3N6O3 |
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| Molecular Weight | 552.56 g/mol |
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| Exact Mass | 552.21 |
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| IUPAC Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc(C2CCOC2)c(OCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1 |
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| InChI | InChI=1S/C28H27F3N6O3/c1-37-12-21(28(29,30)31)35-25(37)18-5-3-16(4-6-18)13-40-26-20(19-9-10-39-14-19)11-32-24(36-26)22-23(17-7-8-17)33-15-34-27(22)38-2/h3-6,11-12,15,17,19H,7-10,13-14H2,1-2H3 |
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| InChIKey | VBPHWFVFZDEZQB-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 97.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 552.56 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine (CID 172586759) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine is COc1ncnc(C2CC2)c1-c1ncc(C2CCOC2)c(OCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine?
The InChIKey is VBPHWFVFZDEZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-37-12-21(28(29,30)31)35-25(37)18-5-3-16(4-6-18)13-40-26-20(19-9-10-39-14-19)11-32-24(36-26)22-23(17-7-8-17)33-15-34-27(22)38-2/h3-6,11-12,15,17,19H,7-10,13-14H2,1-2H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine has a molecular weight of 552.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine is sourced from PubChem (CID 172586759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).