About (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one
(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 70141881) has the molecular formula C25H21F3N4O2S
and a molecular weight of 498.53 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one.
Molecular Properties
| Compound Name | (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one |
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| PubChem CID | 70141881 |
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| Molecular Formula | C25H21F3N4O2S |
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| Molecular Weight | 498.53 g/mol |
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| Exact Mass | 498.13 |
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| IUPAC Name | (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one |
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| SMILES | Cc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1 |
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| InChI | InChI=1S/C25H21F3N4O2S/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19/h4-12,21H,1-3H3,(H2,29,31)/t21?,24-/m1/s1 |
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| InChIKey | ZRTGEELCPNYDFU-MQNHUJCZSA-N |
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| XLogP | 5.67 |
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| TPSA | 84.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.53 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 70141881) is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one is Cc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is ZRTGEELCPNYDFU-MQNHUJCZSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19/h4-12,21H,1-3H3,(H2,29,31)/t21?,24-/m1/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 498.53 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 70141881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).