About 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (PubChem CID 138698367) has the molecular formula C31H29FN4O5S
and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
Molecular Properties
| Compound Name | 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide |
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| PubChem CID | 138698367 |
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| Molecular Formula | C31H29FN4O5S |
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| Molecular Weight | 588.66 g/mol |
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| Exact Mass | 588.18 |
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| IUPAC Name | 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide |
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| SMILES | CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1 |
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| InChI | InChI=1S/C31H29FN4O5S/c1-3-5-9-27-35-30(38)28(31(39)36(27)26(4-2)21-8-6-7-19(16-21)18-33)42(40,41)23-13-10-20(11-14-23)24-15-12-22(32)17-25(24)29(34)37/h6-8,10-17,26,38H,3-5,9H2,1-2H3,(H2,34,37)/t26-/m0/s1 |
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| InChIKey | XIUFQIAVAKHJOH-SANMLTNESA-N |
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| XLogP | 4.90 |
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| TPSA | 156.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.66 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (CID 138698367) is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The InChIKey is XIUFQIAVAKHJOH-SANMLTNESA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-3-5-9-27-35-30(38)28(31(39)36(27)26(4-2)21-8-6-7-19(16-21)18-33)42(40,41)23-13-10-20(11-14-23)24-15-12-22(32)17-25(24)29(34)37/h6-8,10-17,26,38H,3-5,9H2,1-2H3,(H2,34,37)/t26-/m0/s1.
What are the key properties of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide has a molecular weight of 588.66 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 138698367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).