About 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine (PubChem CID 146222691) has the molecular formula C30H30N10S2
and a molecular weight of 594.77 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine.
Molecular Properties
| Compound Name | 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine |
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| PubChem CID | 146222691 |
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| Molecular Formula | C30H30N10S2 |
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| Molecular Weight | 594.77 g/mol |
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| Exact Mass | 594.21 |
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| IUPAC Name | 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine |
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| SMILES | CCn1cc(-c2ccnc(SC)n2)c(-c2cccnc2)n1.CCn1ncc(-c2ccnc(SC)n2)c1-c1cccnc1 |
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| InChI | InChI=1S/2C15H15N5S/c1-3-20-10-12(13-6-8-17-15(18-13)21-2)14(19-20)11-5-4-7-16-9-11;1-3-20-14(11-5-4-7-16-9-11)12(10-18-20)13-6-8-17-15(19-13)21-2/h2*4-10H,3H2,1-2H3 |
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| InChIKey | DQRKCGVXIXGKLY-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 112.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 594.77 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine (CID 146222691) is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine is CCn1cc(-c2ccnc(SC)n2)c(-c2cccnc2)n1.CCn1ncc(-c2ccnc(SC)n2)c1-c1cccnc1.
What is the InChIKey of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine?
The InChIKey is DQRKCGVXIXGKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N5S/c1-3-20-10-12(13-6-8-17-15(18-13)21-2)14(19-20)11-5-4-7-16-9-11;1-3-20-14(11-5-4-7-16-9-11)12(10-18-20)13-6-8-17-15(19-13)21-2/h2*4-10H,3H2,1-2H3.
What are the key properties of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine?
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine has a molecular weight of 594.77 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine;4-(1-ethyl-5-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 146222691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).