Common name
N-ethyl-5,6-dimethylpyrimidin-1-ium-2-amine
IUPAC name
N-ethyl-5,6-dimethylpyrimidin-1-ium-2-amine
SMILES
CN(C)S([O-])(=O)=O
Common name
N-ethyl-5,6-dimethylpyrimidin-1-ium-2-amine
IUPAC name
N-ethyl-5,6-dimethylpyrimidin-1-ium-2-amine
SMILES
CN(C)S([O-])(=O)=O
INCHI
InChI=1S/C8H13N3/c1-4-9-8-10-5-6(2)7(3)11-8/h5H,4H2,1-3H3,(H,9,10,11)/p+1
FORMULA
C8H13N3
Common name
N-ethyl-5,6-dimethylpyrimidin-1-ium-2-amine
IUPAC name
N-ethyl-5,6-dimethylpyrimidin-1-ium-2-amine
Molecular weight
125.147
clogP
-1.556
clogS
0.702
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total Polar
Surface Area
57.61
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03196 | bupirimate |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pwc_ligand_1_1.mol2 | 2pwc | 0.846154 | -5.20 | [S@](=O)(O)NC | 5 |
| 2r43_ligand_1_1.mol2 | 2r43 | 0.846154 | -5.20 | CN[S@@](=O)O | 5 |
| 4bie_ligand_1_3.mol2 | 4bie | 0.846154 | -5.20 | N([S@](=O)O)C | 5 |
| 2r38_ligand_1_8.mol2 | 2r38 | 0.846154 | -5.13 | [S@@](=O)(NC)O | 5 |
| 2r3t_ligand_1_8.mol2 | 2r3t | 0.846154 | -5.11 | CN[S@@](=O)O | 5 |
| 1sb1_ligand_1_3.mol2 | 1sb1 | 0.846154 | -4.90 | CN[S@](=O)O | 5 |
| 4hbw_ligand_1_0.mol2 | 4hbw | 0.647059 | -5.23 | N([S@@](=O)O)CC | 6 |
| 1sb1_ligand_2_18.mol2 | 1sb1 | 0.647059 | -5.09 | C(C)N[S@](=O)O | 6 |
| 2jsd_ligand_2_11.mol2 | 2jsd | 0.571429 | -5.59 | CN([S](O)O)C | 6 |
175 ,
18
