About 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione
5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058940) has the molecular formula C22H18F2N6O2
and a molecular weight of 436.42 g/mol. Its IUPAC name is 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione |
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| PubChem CID | 178058940 |
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| Molecular Formula | C22H18F2N6O2 |
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| Molecular Weight | 436.42 g/mol |
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| Exact Mass | 436.15 |
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| IUPAC Name | 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione |
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| SMILES | C#CCn1c(C(C)C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O |
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| InChI | InChI=1S/C22H18F2N6O2/c1-5-6-28-19(12(2)3)20(30-18-9-16(24)15(23)8-17(18)26-27-30)21(31)29(22(28)32)14-7-13(4)10-25-11-14/h1,7-12H,6H2,2-4H3 |
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| InChIKey | VDFCPPVJKFKIKC-UHFFFAOYSA-N |
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| XLogP | 2.47 |
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| TPSA | 87.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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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 | 436.42 |
| LogP ≤ 5 | 2.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058940) is 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C(C)C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is VDFCPPVJKFKIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c1-5-6-28-19(12(2)3)20(30-18-9-16(24)15(23)8-17(18)26-27-30)21(31)29(22(28)32)14-7-13(4)10-25-11-14/h1,7-12H,6H2,2-4H3.
What are the key properties of 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione?
5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 436.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-6-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).