About (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
(4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 25361476) has the molecular formula C24H20FN3O3S
and a molecular weight of 449.51 g/mol. Its IUPAC name is (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide |
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| PubChem CID | 25361476 |
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| Molecular Formula | C24H20FN3O3S |
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| Molecular Weight | 449.51 g/mol |
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| Exact Mass | 449.12 |
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| IUPAC Name | (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide |
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| SMILES | CC(=O)c1ccc(-c2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)Nc3ccc(F)cc3)o2)cc1 |
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| InChI | InChI=1S/C24H20FN3O3S/c1-13-21(23(30)27-18-9-7-17(25)8-10-18)22(28-24(32)26-13)20-12-11-19(31-20)16-5-3-15(4-6-16)14(2)29/h3-12,22H,1-2H3,(H,27,30)(H2,26,28,32)/t22-/m0/s1 |
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| InChIKey | GJACRGHHYVRNOU-QFIPXVFZSA-N |
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| XLogP | 4.72 |
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| TPSA | 83.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 449.51 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 25361476) is (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC(=O)c1ccc(-c2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)Nc3ccc(F)cc3)o2)cc1.
What is the InChIKey of (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is GJACRGHHYVRNOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-13-21(23(30)27-18-9-7-17(25)8-10-18)22(28-24(32)26-13)20-12-11-19(31-20)16-5-3-15(4-6-16)14(2)29/h3-12,22H,1-2H3,(H,27,30)(H2,26,28,32)/t22-/m0/s1.
What are the key properties of (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 25361476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).