C194H252F12N28O7S2 — CID 159419962
2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 159419962) has the molecular formula C194H252F12N28O7S2 and a molecular weight of 3380.45 g/mol. Its IUPAC name is 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.
| Compound Name | 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene |
|---|---|
| PubChem CID | 159419962 |
| Molecular Formula | C194H252F12N28O7S2 |
| Molecular Weight | 3380.45 g/mol |
| Exact Mass | 3377.95 |
| IUPAC Name | 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene |
| SMILES | CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1ccnc(C#N)n1.CC(C)c1cnc(-c2ccccc2)cn1.CC(C)c1cnc(N2CCCCC2)cn1.CC(C)c1cnc(N2CCN(C)CC2)cn1.CC(C)c1cnc(N2CCNCC2)cn1.CC(C)c1ncc(NC=O)cn1.CCc1ncc(C(C)C)c(C#N)n1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.CSc1cc(C(C)C)ncn1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.[C-]#[N+]c1cc(C(C)C)ncn1 |
| InChI | InChI=1S/C13H14N2.C12H20N4.C12H19N3.C12H13NS.C11H18N4.2C11H14O2.2C10H11F3O.2C10H11F3.C10H13N3.3C10H14.C8H11N3O.2C8H9N3.C8H12N2S/c1-10(2)12-8-15-13(9-14-12)11-6-4-3-5-7-11;1-10(2)11-8-14-12(9-13-11)16-6-4-15(3)5-7-16;1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-7-14-11(8-13-10)15-5-3-12-4-6-15;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)8-9-3-7(4-10-8)11-5-12;1-6(2)7-4-8(9-3)11-5-10-7;1-6(2)7-3-4-10-8(5-9)11-7;1-6(2)7-4-8(11-3)10-5-9-7/h3-10H,1-2H3;8-10H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;7-9,12H,3-6H2,1-2H3;2*4-8H,1-3H3;2*3-7H,1-2H3;2*3-7H,1-2H3;6-7H,4H2,1-3H3;3*4-8H,1-3H3;3-6H,1-2H3,(H,11,12);4-6H,1-2H3;3-4,6H,1-2H3;4-6H,1-3H3 |
| InChIKey | LPQHRMCIXZTXAC-UHFFFAOYSA-N |
| XLogP | 50.92 |
| TPSA | 422.00 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 243 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3380.45 |
| LogP ≤ 5 | 50.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|