1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
C80H75ClF6N18O4S3 — CID 160524891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)C3=O)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(N3CCN(c4ccc(Cl)cc4)C3=O)c2)s1.COc1ccc(N2CCN(c3cc(-c4sc(C(C)(C)C)nc4-c4ccnc(N)n4)ccc3F)C2=O)cc1
InChIInChI=1S/C27H24F4N6OS.C27H27FN6O2S.C26H24ClFN6OS/c1-26(2,3)23-35-21(19-10-11-33-24(32)34-19)22(39-23)15-4-9-18(28)20(14-15)37-13-12-36(25(37)38)17-7-5-16(6-8-17)27(29,30)31;1-27(2,3)24-32-22(20-11-12-30-25(29)31-20)23(37-24)16-5-10-19(28)21(15-16)34-14-13-33(26(34)35)17-6-8-18(36-4)9-7-17;1-26(2,3)23-32-21(19-10-11-30-24(29)31-19)22(36-23)15-4-9-18(28)20(14-15)34-13-12-33(25(34)35)17-7-5-16(27)6-8-17/h4-11,14H,12-13H2,1-3H3,(H2,32,33,34);5-12,15H,13-14H2,1-4H3,(H2,29,30,31);4-11,14H,12-13H2,1-3H3,(H2,29,30,31)
InChIKeyQUTJPPFZHSYNGG-UHFFFAOYSA-N
MW1598.24 g/mol
LogP18.88
Rot. Bonds13
About 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 160524891) has the molecular formula C80H75ClF6N18O4S3 and a molecular weight of 1598.24 g/mol. Its IUPAC name is 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one.
Molecular Properties
| Compound Name | 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one |
|---|---|
| PubChem CID | 160524891 |
| Molecular Formula | C80H75ClF6N18O4S3 |
| Molecular Weight | 1598.24 g/mol |
| Exact Mass | 1596.50 |
| IUPAC Name | 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one |
| SMILES | CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)C3=O)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(N3CCN(c4ccc(Cl)cc4)C3=O)c2)s1.COc1ccc(N2CCN(c3cc(-c4sc(C(C)(C)C)nc4-c4ccnc(N)n4)ccc3F)C2=O)cc1 |
| InChI | InChI=1S/C27H24F4N6OS.C27H27FN6O2S.C26H24ClFN6OS/c1-26(2,3)23-35-21(19-10-11-33-24(32)34-19)22(39-23)15-4-9-18(28)20(14-15)37-13-12-36(25(37)38)17-7-5-16(6-8-17)27(29,30)31;1-27(2,3)24-32-22(20-11-12-30-25(29)31-20)23(37-24)16-5-10-19(28)21(15-16)34-14-13-33(26(34)35)17-6-8-18(36-4)9-7-17;1-26(2,3)23-32-21(19-10-11-30-24(29)31-19)22(36-23)15-4-9-18(28)20(14-15)34-13-12-33(25(34)35)17-7-5-16(27)6-8-17/h4-11,14H,12-13H2,1-3H3,(H2,32,33,34);5-12,15H,13-14H2,1-4H3,(H2,29,30,31);4-11,14H,12-13H2,1-3H3,(H2,29,30,31) |
| InChIKey | QUTJPPFZHSYNGG-UHFFFAOYSA-N |
| XLogP | 18.88 |
| TPSA | 273.95 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1598.24 |
| LogP ≤ 5 | 18.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 160524891) is 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)C3=O)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(N3CCN(c4ccc(Cl)cc4)C3=O)c2)s1.COc1ccc(N2CCN(c3cc(-c4sc(C(C)(C)C)nc4-c4ccnc(N)n4)ccc3F)C2=O)cc1.
What is the InChIKey of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is QUTJPPFZHSYNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6OS.C27H27FN6O2S.C26H24ClFN6OS/c1-26(2,3)23-35-21(19-10-11-33-24(32)34-19)22(39-23)15-4-9-18(28)20(14-15)37-13-12-36(25(37)38)17-7-5-16(6-8-17)27(29,30)31;1-27(2,3)24-32-22(20-11-12-30-25(29)31-20)23(37-24)16-5-10-19(28)21(15-16)34-14-13-33(26(34)35)17-6-8-18(36-4)9-7-17;1-26(2,3)23-32-21(19-10-11-30-24(29)31-19)22(36-23)15-4-9-18(28)20(14-15)34-13-12-33(25(34)35)17-7-5-16(27)6-8-17/h4-11,14H,12-13H2,1-3H3,(H2,32,33,34);5-12,15H,13-14H2,1-4H3,(H2,29,30,31);4-11,14H,12-13H2,1-3H3,(H2,29,30,31).
What are the key properties of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?
1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 1598.24 g/mol, XLogP of 18.88, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 160524891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160524891 — identifiers, structure, computed properties (public domain)
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