About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one (PubChem CID 90326627) has the molecular formula C26H24ClFN6OS
and a molecular weight of 523.04 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one |
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| PubChem CID | 90326627 |
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| Molecular Formula | C26H24ClFN6OS |
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| Molecular Weight | 523.04 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one |
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| SMILES | CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(N3CCN(c4ccc(F)c(Cl)c4)C3=O)c2)s1 |
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| InChI | InChI=1S/C26H24ClFN6OS/c1-26(2,3)23-32-21(20-9-10-30-24(29)31-20)22(36-23)15-5-4-6-16(13-15)33-11-12-34(25(33)35)17-7-8-19(28)18(27)14-17/h4-10,13-14H,11-12H2,1-3H3,(H2,29,30,31) |
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| InChIKey | YWGSKBFBBYTWEP-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 88.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.04 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one (CID 90326627) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(N3CCN(c4ccc(F)c(Cl)c4)C3=O)c2)s1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
The InChIKey is YWGSKBFBBYTWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6OS/c1-26(2,3)23-32-21(20-9-10-30-24(29)31-20)22(36-23)15-5-4-6-16(13-15)33-11-12-34(25(33)35)17-7-8-19(28)18(27)14-17/h4-10,13-14H,11-12H2,1-3H3,(H2,29,30,31).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one has a molecular weight of 523.04 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one is sourced from PubChem (CID 90326627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).