C189H257Cl3N22O2S — CID 158505902
4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;1-(4-tert-butylsulfonylphenyl)piperidine;ethane (PubChem CID 158505902) has the molecular formula C189H257Cl3N22O2S and a molecular weight of 3007.71 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;1-(4-tert-butylsulfonylphenyl)piperidine;ethane.
| Compound Name | 4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;1-(4-tert-butylsulfonylphenyl)piperidine;ethane |
|---|---|
| PubChem CID | 158505902 |
| Molecular Formula | C189H257Cl3N22O2S |
| Molecular Weight | 3007.71 g/mol |
| Exact Mass | 3003.95 |
| IUPAC Name | 4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;1-(4-tert-butylsulfonylphenyl)piperidine;ethane |
| SMILES | CC.CC.CC.CC(C)(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1cc(Cl)nc(N2CCCCC2)n1.CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2cnc(N)nc2)cc1.Cc1cc(C(C)(C)C)nc(Cl)n1.Cc1cc(C(C)(C)C)nc(N2CCCCC2)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(Cl)cc(C(C)(C)C)n1.Cc1nc(N2CCCCC2)cc(C(C)(C)C)n1 |
| InChI | InChI=1S/C17H17N.3C16H18.2C15H18N2.C15H23NO2S.2C14H23N3.C14H17N3.C13H20ClN3.2C9H13ClN2.3C2H6/c1-17(2,3)16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14;3*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-11-16-13(12-8-6-5-7-9-12)10-14(17-11)15(2,3)4;1-15(2,3)19(17,18)14-9-7-13(8-10-14)16-11-5-4-6-12-16;1-11-15-12(14(2,3)4)10-13(16-11)17-8-6-5-7-9-17;1-11-10-12(14(2,3)4)16-13(15-11)17-8-6-5-7-9-17;1-14(2,3)12-6-4-10(5-7-12)11-8-16-13(15)17-9-11;1-13(2,3)10-9-11(14)16-12(15-10)17-7-5-4-6-8-17;1-6-11-7(9(2,3)4)5-8(10)12-6;1-6-5-7(9(2,3)4)12-8(10)11-6;3*1-2/h4-11H,1-3H3;3*4-12H,1-3H3;2*5-10H,1-4H3;7-10H,4-6,11-12H2,1-3H3;2*10H,5-9H2,1-4H3;4-9H,1-3H3,(H2,15,16,17);9H,4-8H2,1-3H3;2*5H,1-4H3;3*1-2H3 |
| InChIKey | HKLQKTWBOKXMRT-UHFFFAOYSA-N |
| XLogP | 50.36 |
| TPSA | 303.15 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 217 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3007.71 |
| LogP ≤ 5 | 50.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 24 |