About 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile
4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile (PubChem CID 18933374) has the molecular formula C20H23F3N6OS
and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile |
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| PubChem CID | 18933374 |
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| Molecular Formula | C20H23F3N6OS |
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| Molecular Weight | 452.51 g/mol |
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| Exact Mass | 452.16 |
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| IUPAC Name | 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile |
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| SMILES | Cn1c(N)c(C#N)/c(=N/CC2CN(Cc3ccc(C(F)(F)F)cc3)CCO2)n(C)c1=S |
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| InChI | InChI=1S/C20H23F3N6OS/c1-27-17(25)16(9-24)18(28(2)19(27)31)26-10-15-12-29(7-8-30-15)11-13-3-5-14(6-4-13)20(21,22)23/h3-6,15H,7-8,10-12,25H2,1-2H3/b26-18- |
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| InChIKey | YJCFCPXYRSFSDS-ITYLOYPMSA-N |
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| XLogP | 2.37 |
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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 | 31 |
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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 | 452.51 |
| LogP ≤ 5 | 2.37 |
| 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-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile (CID 18933374) is 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CC2CN(Cc3ccc(C(F)(F)F)cc3)CCO2)n(C)c1=S.
What is the InChIKey of 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile?
The InChIKey is YJCFCPXYRSFSDS-ITYLOYPMSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-27-17(25)16(9-24)18(28(2)19(27)31)26-10-15-12-29(7-8-30-15)11-13-3-5-14(6-4-13)20(21,22)23/h3-6,15H,7-8,10-12,25H2,1-2H3/b26-18-.
What are the key properties of 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile?
4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile has a molecular weight of 452.51 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 18933374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).