C68H100N30O10S — CID 158297377
4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one;2-amino-9-propan-2-yl-1H-purin-6-one;4-amino-1-propan-2-ylpyrimidin-2-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;9-propan-2-ylpurin-6-amine;9-propan-2-ylpurine-2,6-diamine;1-propan-2-ylpyrimidine-2,4-dione;5-propan-2-yl-1H-pyrimidine-2,4-dione;1-propan-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 158297377) has the molecular formula C68H100N30O10S and a molecular weight of 1529.81 g/mol. Its IUPAC name is 4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one;2-amino-9-propan-2-yl-1H-purin-6-one;4-amino-1-propan-2-ylpyrimidin-2-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;9-propan-2-ylpurin-6-amine;9-propan-2-ylpurine-2,6-diamine;1-propan-2-ylpyrimidine-2,4-dione;5-propan-2-yl-1H-pyrimidine-2,4-dione;1-propan-2-yl-2-sulfanylidenepyrimidin-4-one.
| Compound Name | 4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one;2-amino-9-propan-2-yl-1H-purin-6-one;4-amino-1-propan-2-ylpyrimidin-2-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;9-propan-2-ylpurin-6-amine;9-propan-2-ylpurine-2,6-diamine;1-propan-2-ylpyrimidine-2,4-dione;5-propan-2-yl-1H-pyrimidine-2,4-dione;1-propan-2-yl-2-sulfanylidenepyrimidin-4-one |
|---|---|
| PubChem CID | 158297377 |
| Molecular Formula | C68H100N30O10S |
| Molecular Weight | 1529.81 g/mol |
| Exact Mass | 1528.80 |
| IUPAC Name | 4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one;2-amino-9-propan-2-yl-1H-purin-6-one;4-amino-1-propan-2-ylpyrimidin-2-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;9-propan-2-ylpurin-6-amine;9-propan-2-ylpurine-2,6-diamine;1-propan-2-ylpyrimidine-2,4-dione;5-propan-2-yl-1H-pyrimidine-2,4-dione;1-propan-2-yl-2-sulfanylidenepyrimidin-4-one |
| SMILES | CC(C)c1c[nH]c(=O)[nH]c1=O.CC(C)n1ccc(=O)[nH]c1=O.CC(C)n1ccc(=O)[nH]c1=S.CC(C)n1ccc(N)nc1=O.CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(N)nc(N)nc21.CC(C)n1cnc2c(N)ncnc21.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)nc1N |
| InChI | InChI=1S/C8H12N6.C8H11N5O.C8H11N5.C8H13N3O.C8H12N2O2.C7H11N3O.2C7H10N2O2.C7H10N2OS/c1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-5(2)11-4-6(3)7(9)10-8(11)12;1-5(2)10-4-6(3)7(11)9-8(10)12;1-5(2)10-4-3-6(8)9-7(10)11;1-5(2)9-4-3-6(10)8-7(9)11;1-4(2)5-3-8-7(11)9-6(5)10;1-5(2)9-4-3-6(10)8-7(9)11/h3-4H,1-2H3,(H4,9,10,12,13);3-4H,1-2H3,(H3,9,11,12,14);3-5H,1-2H3,(H2,9,10,11);4-5H,1-3H3,(H2,9,10,12);4-5H,1-3H3,(H,9,11,12);3-5H,1-2H3,(H2,8,9,11);3-5H,1-2H3,(H,8,10,11);3-4H,1-2H3,(H2,8,9,10,11);3-5H,1-2H3,(H,8,10,11) |
| InChIKey | GMBQGOCSFVUKRB-UHFFFAOYSA-N |
| XLogP | 5.18 |
| TPSA | 589.90 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 109 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1529.81 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|