About 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea
1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea (PubChem CID 67382577) has the molecular formula C26H30FN5O5S
and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea.
Molecular Properties
| Compound Name | 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea |
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| PubChem CID | 67382577 |
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| Molecular Formula | C26H30FN5O5S |
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| Molecular Weight | 543.62 g/mol |
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| Exact Mass | 543.20 |
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| IUPAC Name | 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea |
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| SMILES | CC1COCCN1c1nc(-c2ccc(NC(=O)NCCCO)cc2)cc(-c2cc(F)ccc2S(C)(=O)=O)n1 |
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| InChI | InChI=1S/C26H30FN5O5S/c1-17-16-37-13-11-32(17)25-30-22(18-4-7-20(8-5-18)29-26(34)28-10-3-12-33)15-23(31-25)21-14-19(27)6-9-24(21)38(2,35)36/h4-9,14-15,17,33H,3,10-13,16H2,1-2H3,(H2,28,29,34) |
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| InChIKey | LRUKRVVMDMCTOI-UHFFFAOYSA-N |
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| XLogP | 3.08 |
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| TPSA | 133.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.62 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea (CID 67382577) is 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NCCCO)cc2)cc(-c2cc(F)ccc2S(C)(=O)=O)n1.
What is the InChIKey of 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea?
The InChIKey is LRUKRVVMDMCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-17-16-37-13-11-32(17)25-30-22(18-4-7-20(8-5-18)29-26(34)28-10-3-12-33)15-23(31-25)21-14-19(27)6-9-24(21)38(2,35)36/h4-9,14-15,17,33H,3,10-13,16H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea?
1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 543.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 67382577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).