About [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol
[3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol (PubChem CID 22322034) has the molecular formula C23H16Cl2N4O2S
and a molecular weight of 483.38 g/mol. Its IUPAC name is [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol.
Molecular Properties
| Compound Name | [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol |
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| PubChem CID | 22322034 |
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| Molecular Formula | C23H16Cl2N4O2S |
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| Molecular Weight | 483.38 g/mol |
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| Exact Mass | 482.04 |
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| IUPAC Name | [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol |
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| SMILES | C#Cc1cccc(-c2nc(-c3c(Cl)cc(CO)cc3Cl)n(O)c2-c2ccnc(SC)n2)c1 |
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| InChI | InChI=1S/C23H16Cl2N4O2S/c1-3-13-5-4-6-15(9-13)20-21(18-7-8-26-23(27-18)32-2)29(31)22(28-20)19-16(24)10-14(12-30)11-17(19)25/h1,4-11,30-31H,12H2,2H3 |
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| InChIKey | MZKMCNVTPBTEKR-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 84.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.38 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol?
The IUPAC name of [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol (CID 22322034) is [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol.
What is the SMILES notation for [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol?
The canonical SMILES for [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol is C#Cc1cccc(-c2nc(-c3c(Cl)cc(CO)cc3Cl)n(O)c2-c2ccnc(SC)n2)c1.
What is the InChIKey of [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol?
The InChIKey is MZKMCNVTPBTEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O2S/c1-3-13-5-4-6-15(9-13)20-21(18-7-8-26-23(27-18)32-2)29(31)22(28-20)19-16(24)10-14(12-30)11-17(19)25/h1,4-11,30-31H,12H2,2H3.
What are the key properties of [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol?
[3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol has a molecular weight of 483.38 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol is sourced from PubChem (CID 22322034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).