About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67775523) has the molecular formula C24H21ClF3N5O2
and a molecular weight of 503.91 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
Molecular Properties
| Compound Name | 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one |
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| PubChem CID | 67775523 |
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| Molecular Formula | C24H21ClF3N5O2 |
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| Molecular Weight | 503.91 g/mol |
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| Exact Mass | 503.13 |
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| IUPAC Name | 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one |
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| SMILES | Cn1cc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1 |
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| InChI | InChI=1S/C24H21ClF3N5O2/c1-33-14-16(12-31-33)10-17-13-30-23(32-22(17)34)29-9-8-15-2-4-18(5-3-15)35-19-6-7-21(25)20(11-19)24(26,27)28/h2-7,11-14H,8-10H2,1H3,(H2,29,30,32,34) |
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| InChIKey | DMQWLAIJDQWARJ-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 84.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.91 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 67775523) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is Cn1cc(Cc2cnc(NCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is DMQWLAIJDQWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-33-14-16(12-31-33)10-17-13-30-23(32-22(17)34)29-9-8-15-2-4-18(5-3-15)35-19-6-7-21(25)20(11-19)24(26,27)28/h2-7,11-14H,8-10H2,1H3,(H2,29,30,32,34).
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 503.91 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67775523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).