C178H255ClF8N42O4 — CID 159853047
4-chloro-5-propan-2-ylpyrimidin-2-amine;2,4-dimethyl-5-propan-2-ylpyridine;4,6-dimethyl-5-propan-2-ylpyrimidin-2-amine;3-fluoro-5-propan-2-ylpyridine;4-fluoro-5-propan-2-ylpyrimidin-2-amine;2-methoxy-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrazine;N-methyl-5-propan-2-ylpyridin-2-amine;2-methyl-5-propan-2-ylpyridine;4-methyl-5-propan-2-ylpyrimidin-2-amine;N-methyl-5-propan-2-ylpyrimidin-2-amine;1-methyl-3-(5-propan-2-ylpyrimidin-2-yl)urea;3-propan-2-ylaniline;4-propan-2-ylaniline;3-propan-2-ylbenzonitrile;5-propan-2-ylpyridine-2-carbonitrile;4-(5-propan-2-yl-2-pyridinyl)morpholine;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;5-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine;5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159853047) has the molecular formula C178H255ClF8N42O4 and a molecular weight of 3234.72 g/mol. Its IUPAC name is 4-chloro-5-propan-2-ylpyrimidin-2-amine;2,4-dimethyl-5-propan-2-ylpyridine;4,6-dimethyl-5-propan-2-ylpyrimidin-2-amine;3-fluoro-5-propan-2-ylpyridine;4-fluoro-5-propan-2-ylpyrimidin-2-amine;2-methoxy-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrazine;N-methyl-5-propan-2-ylpyridin-2-amine;2-methyl-5-propan-2-ylpyridine;4-methyl-5-propan-2-ylpyrimidin-2-amine;N-methyl-5-propan-2-ylpyrimidin-2-amine;1-methyl-3-(5-propan-2-ylpyrimidin-2-yl)urea;3-propan-2-ylaniline;4-propan-2-ylaniline;3-propan-2-ylbenzonitrile;5-propan-2-ylpyridine-2-carbonitrile;4-(5-propan-2-yl-2-pyridinyl)morpholine;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;5-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine;5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine.
| Compound Name | 4-chloro-5-propan-2-ylpyrimidin-2-amine;2,4-dimethyl-5-propan-2-ylpyridine;4,6-dimethyl-5-propan-2-ylpyrimidin-2-amine;3-fluoro-5-propan-2-ylpyridine;4-fluoro-5-propan-2-ylpyrimidin-2-amine;2-methoxy-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrazine;N-methyl-5-propan-2-ylpyridin-2-amine;2-methyl-5-propan-2-ylpyridine;4-methyl-5-propan-2-ylpyrimidin-2-amine;N-methyl-5-propan-2-ylpyrimidin-2-amine;1-methyl-3-(5-propan-2-ylpyrimidin-2-yl)urea;3-propan-2-ylaniline;4-propan-2-ylaniline;3-propan-2-ylbenzonitrile;5-propan-2-ylpyridine-2-carbonitrile;4-(5-propan-2-yl-2-pyridinyl)morpholine;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;5-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine;5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine |
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| PubChem CID | 159853047 |
| Molecular Formula | C178H255ClF8N42O4 |
| Molecular Weight | 3234.72 g/mol |
| Exact Mass | 3232.06 |
| IUPAC Name | 4-chloro-5-propan-2-ylpyrimidin-2-amine;2,4-dimethyl-5-propan-2-ylpyridine;4,6-dimethyl-5-propan-2-ylpyrimidin-2-amine;3-fluoro-5-propan-2-ylpyridine;4-fluoro-5-propan-2-ylpyrimidin-2-amine;2-methoxy-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrazine;N-methyl-5-propan-2-ylpyridin-2-amine;2-methyl-5-propan-2-ylpyridine;4-methyl-5-propan-2-ylpyrimidin-2-amine;N-methyl-5-propan-2-ylpyrimidin-2-amine;1-methyl-3-(5-propan-2-ylpyrimidin-2-yl)urea;3-propan-2-ylaniline;4-propan-2-ylaniline;3-propan-2-ylbenzonitrile;5-propan-2-ylpyridine-2-carbonitrile;4-(5-propan-2-yl-2-pyridinyl)morpholine;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;5-propan-2-yl-4-(trifluoromethyl)pyridin-2-amine;5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine |
| SMILES | CC(C)c1ccc(C#N)nc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(N2CCOCC2)nc1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(N)c1.CC(C)c1cnc(N)cc1C(F)(F)F.CC(C)c1cnc(N)nc1C(F)(F)F.CC(C)c1cnc(N)nc1Cl.CC(C)c1cnc(N)nc1F.CC(C)c1cnc(N2CCOCC2)nc1.CC(C)c1cncc(F)c1.CNC(=O)Nc1ncc(C(C)C)cn1.CNc1ccc(C(C)C)cn1.CNc1ncc(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1cc(C)c(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1cnc(C(C)C)cn1.Cc1nc(N)nc(C)c1C(C)C.Cc1nc(N)ncc1C(C)C |
| InChI | InChI=1S/C12H18N2O.C11H17N3O.C10H15N.C10H11N.C9H11F3N2.C9H14N4O.C9H15N3.C9H14N2.C9H10N2.C9H13NO.3C9H13N.C8H10F3N3.C8H10FN.2C8H13N3.C8H12N2.C7H10ClN3.C7H10FN3/c1-10(2)11-3-4-12(13-9-11)14-5-7-15-8-6-14;1-9(2)10-7-12-11(13-8-10)14-3-5-15-6-4-14;1-7(2)10-6-11-9(4)5-8(10)3;1-8(2)10-5-3-4-9(6-10)7-11;1-5(2)6-4-14-8(13)3-7(6)9(10,11)12;1-6(2)7-4-11-8(12-5-7)13-9(14)10-3;1-5(2)8-6(3)11-9(10)12-7(8)4;1-7(2)8-4-5-9(10-3)11-6-8;1-7(2)8-3-4-9(5-10)11-6-8;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-5-4-8(3)10-6-9;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-4(2)5-3-13-7(12)14-6(5)8(9,10)11;1-6(2)7-3-8(9)5-10-4-7;1-6(2)7-4-10-8(9-3)11-5-7;1-5(2)7-4-10-8(9)11-6(7)3;1-6(2)8-5-9-7(3)4-10-8;2*1-4(2)5-3-10-7(9)11-6(5)8/h3-4,9-10H,5-8H2,1-2H3;7-9H,3-6H2,1-2H3;5-7H,1-4H3;3-6,8H,1-2H3;3-5H,1-2H3,(H2,13,14);4-6H,1-3H3,(H2,10,11,12,13,14);5H,1-4H3,(H2,10,11,12);4-7H,1-3H3,(H,10,11);3-4,6-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;2*3-7H,10H2,1-2H3;3-4H,1-2H3,(H2,12,13,14);3-6H,1-2H3;4-6H,1-3H3,(H,9,10,11);4-5H,1-3H3,(H2,9,10,11);4-6H,1-3H3;2*3-4H,1-2H3,(H2,9,10,11) |
| InChIKey | NQEKMFWIYDTNBN-UHFFFAOYSA-N |
| XLogP | 41.52 |
| TPSA | 690.24 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 233 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3234.72 |
| LogP ≤ 5 | 41.52 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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