C114H99F18N17O12 — CID 159044193
4-amino-6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;methane;2-methyl-4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine;methyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylate;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylic acid;6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 159044193) has the molecular formula C114H99F18N17O12 and a molecular weight of 2241.12 g/mol. Its IUPAC name is 4-amino-6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;methane;2-methyl-4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine;methyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylate;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylic acid;6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2,4-diamine.
| Compound Name | 4-amino-6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;methane;2-methyl-4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine;methyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylate;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylic acid;6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2,4-diamine |
|---|---|
| PubChem CID | 159044193 |
| Molecular Formula | C114H99F18N17O12 |
| Molecular Weight | 2241.12 g/mol |
| Exact Mass | 2239.74 |
| IUPAC Name | 4-amino-6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;methane;2-methyl-4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine;methyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylate;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxylic acid;6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2,4-diamine |
| SMILES | C.C.C.C.C.C.COC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1.Cc1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1.NC(=O)c1nc(N)cc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1.NC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1.Nc1cc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)nc(N)n1.O=C(O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1 |
| InChI | InChI=1S/C19H13F3N2O3.C18H13F3N4O2.C18H12F3N3O2.C18H11F3N2O3.C18H13F3N2O.C17H13F3N4O.6CH4/c1-26-18(25)17-23-10-9-15(24-17)13-6-4-5-12(11-13)14-7-2-3-8-16(14)27-19(20,21)22;19-18(20,21)27-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-15(22)25-17(24-13)16(23)26;19-18(20,21)26-15-7-2-1-6-13(15)11-4-3-5-12(10-11)14-8-9-23-17(24-14)16(22)25;19-18(20,21)26-15-7-2-1-6-13(15)11-4-3-5-12(10-11)14-8-9-22-16(23-14)17(24)25;1-12-22-10-9-16(23-12)14-6-4-5-13(11-14)15-7-2-3-8-17(15)24-18(19,20)21;18-17(19,20)25-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-15(21)24-16(22)23-13;;;;;;/h2-11H,1H3;1-9H,(H2,23,26)(H2,22,24,25);1-10H,(H2,22,25);1-10H,(H,24,25);2-11H,1H3;1-9H,(H4,21,22,23,24);6*1H4 |
| InChIKey | JWLGYSGRTACBGJ-UHFFFAOYSA-N |
| XLogP | 28.81 |
| TPSA | 437.90 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2241.12 |
| LogP ≤ 5 | 28.81 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |