About 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 91598036) has the molecular formula C24H24F4N6O2
and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 91598036 |
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| Molecular Formula | C24H24F4N6O2 |
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| Molecular Weight | 504.49 g/mol |
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| Exact Mass | 504.19 |
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| IUPAC Name | 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea |
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| SMILES | CN(C)CCNc1cc2c(o1)N=CN(c1ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc1)C2 |
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| InChI | InChI=1S/C24H24F4N6O2/c1-32(2)10-9-30-21-11-15-13-33(14-31-22(15)36-21)17-4-6-18(7-5-17)34(23(29)35)20-12-16(24(26,27)28)3-8-19(20)25/h3-8,11-12,14,30H,9-10,13H2,1-2H3,(H2,29,35) |
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| InChIKey | FGLBZONNIFNMPD-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 90.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.49 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 91598036) is 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN(C)CCNc1cc2c(o1)N=CN(c1ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc1)C2.
What is the InChIKey of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FGLBZONNIFNMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O2/c1-32(2)10-9-30-21-11-15-13-33(14-31-22(15)36-21)17-4-6-18(7-5-17)34(23(29)35)20-12-16(24(26,27)28)3-8-19(20)25/h3-8,11-12,14,30H,9-10,13H2,1-2H3,(H2,29,35).
What are the key properties of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 504.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91598036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).