About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 24758878) has the molecular formula C33H27BrF6N4O
and a molecular weight of 689.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine |
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| PubChem CID | 24758878 |
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| Molecular Formula | C33H27BrF6N4O |
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| Molecular Weight | 689.50 g/mol |
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| Exact Mass | 688.13 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine |
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| SMILES | COc1ccc(C(C)C)cc1-c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(Br)cn1 |
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| InChI | InChI=1S/C33H27BrF6N4O/c1-19(2)21-8-9-29(45-3)27(13-21)30-23(12-22-6-4-5-7-28(22)43-30)18-44(31-41-15-26(34)16-42-31)17-20-10-24(32(35,36)37)14-25(11-20)33(38,39)40/h4-16,19H,17-18H2,1-3H3 |
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| InChIKey | VKRPAHJDFFEYFJ-UHFFFAOYSA-N |
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| XLogP | 9.83 |
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| TPSA | 51.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 689.50 |
| LogP ≤ 5 | 9.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine (CID 24758878) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine is COc1ccc(C(C)C)cc1-c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(Br)cn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is VKRPAHJDFFEYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrF6N4O/c1-19(2)21-8-9-29(45-3)27(13-21)30-23(12-22-6-4-5-7-28(22)43-30)18-44(31-41-15-26(34)16-42-31)17-20-10-24(32(35,36)37)14-25(11-20)33(38,39)40/h4-16,19H,17-18H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 689.50 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 24758878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).