About N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one
N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one (PubChem CID 87974067) has the molecular formula C33H30ClF2N5O3S
and a molecular weight of 650.15 g/mol. Its IUPAC name is N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one.
Molecular Properties
| Compound Name | N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one |
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| PubChem CID | 87974067 |
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| Molecular Formula | C33H30ClF2N5O3S |
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| Molecular Weight | 650.15 g/mol |
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| Exact Mass | 649.17 |
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| IUPAC Name | N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one |
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| SMILES | CN(C=O)Cc1ccc(-c2ccc(Cl)cc2F)cc1.COc1ncc(Cc2cn(C)c(SCc3ccc(F)cc3)nc2=O)cn1 |
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| InChI | InChI=1S/C18H17FN4O2S.C15H13ClFNO/c1-23-10-14(7-13-8-20-17(25-2)21-9-13)16(24)22-18(23)26-11-12-3-5-15(19)6-4-12;1-18(10-19)9-11-2-4-12(5-3-11)14-7-6-13(16)8-15(14)17/h3-6,8-10H,7,11H2,1-2H3;2-8,10H,9H2,1H3 |
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| InChIKey | PPCMDBMQBRRPKN-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 90.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.15 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one?
The IUPAC name of N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one (CID 87974067) is N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one.
What is the SMILES notation for N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one?
The canonical SMILES for N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one is CN(C=O)Cc1ccc(-c2ccc(Cl)cc2F)cc1.COc1ncc(Cc2cn(C)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one?
The InChIKey is PPCMDBMQBRRPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S.C15H13ClFNO/c1-23-10-14(7-13-8-20-17(25-2)21-9-13)16(24)22-18(23)26-11-12-3-5-15(19)6-4-12;1-18(10-19)9-11-2-4-12(5-3-11)14-7-6-13(16)8-15(14)17/h3-6,8-10H,7,11H2,1-2H3;2-8,10H,9H2,1H3.
What are the key properties of N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one?
N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one has a molecular weight of 650.15 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one is sourced from PubChem (CID 87974067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).