About 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride
2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride (PubChem CID 127024637) has the molecular formula C26H24Cl4FN5O
and a molecular weight of 583.32 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride.
Molecular Properties
| Compound Name | 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride |
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| PubChem CID | 127024637 |
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| Molecular Formula | C26H24Cl4FN5O |
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| Molecular Weight | 583.32 g/mol |
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| Exact Mass | 581.07 |
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| IUPAC Name | 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride |
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| SMILES | Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(-c4ccc(Cl)cc4Cl)cc3)C2)nc(-c2ccncc2F)cc1=O |
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| InChI | InChI=1S/C26H22Cl2FN5O.2ClH/c1-33-25(35)13-23(20-8-9-30-14-22(20)29)32-26(33)34-11-10-31-24(15-34)17-4-2-16(3-5-17)19-7-6-18(27)12-21(19)28;;/h2-9,12-14,24,31H,10-11,15H2,1H3;2*1H/t24-;;/m1../s1 |
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| InChIKey | IMWLFNCNVLSXNU-PPLJNSMQSA-N |
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| XLogP | 5.95 |
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| TPSA | 63.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.32 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride (CID 127024637) is 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride is Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(-c4ccc(Cl)cc4Cl)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride?
The InChIKey is IMWLFNCNVLSXNU-PPLJNSMQSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O.2ClH/c1-33-25(35)13-23(20-8-9-30-14-22(20)29)32-26(33)34-11-10-31-24(15-34)17-4-2-16(3-5-17)19-7-6-18(27)12-21(19)28;;/h2-9,12-14,24,31H,10-11,15H2,1H3;2*1H/t24-;;/m1../s1.
What are the key properties of 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride?
2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride has a molecular weight of 583.32 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 127024637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).