About 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933293) has the molecular formula C19H23FN6OS
and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile |
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| PubChem CID | 18933293 |
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| Molecular Formula | C19H23FN6OS |
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| Molecular Weight | 402.50 g/mol |
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| Exact Mass | 402.16 |
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| IUPAC Name | 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile |
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| SMILES | Cn1c(N)c(C#N)/c(=N/CC2COCCN2Cc2ccc(F)cc2)n(C)c1=S |
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| InChI | InChI=1S/C19H23FN6OS/c1-24-17(22)16(9-21)18(25(2)19(24)28)23-10-15-12-27-8-7-26(15)11-13-3-5-14(20)6-4-13/h3-6,15H,7-8,10-12,22H2,1-2H3/b23-18- |
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| InChIKey | JNIKIRYUCIHWMU-NKFKGCMQSA-N |
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| XLogP | 1.49 |
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| TPSA | 84.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 402.50 |
| LogP ≤ 5 | 1.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933293) is 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CC2COCCN2Cc2ccc(F)cc2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is JNIKIRYUCIHWMU-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-24-17(22)16(9-21)18(25(2)19(24)28)23-10-15-12-27-8-7-26(15)11-13-3-5-14(20)6-4-13/h3-6,15H,7-8,10-12,22H2,1-2H3/b23-18-.
What are the key properties of 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).