Common name
2-(ethylamino)-5,6-dimethylpyrimidin-4(1H)-one
IUPAC name
2-(ethylamino)-5,6-dimethylpyrimidin-4(1H)-one
SMILES
CCNC1=NC(=O)C(C)=C(C)N1
Common name
2-(ethylamino)-5,6-dimethylpyrimidin-4(1H)-one
IUPAC name
2-(ethylamino)-5,6-dimethylpyrimidin-4(1H)-one
SMILES
CCNC1=NC(=O)C(C)=C(C)N1
INCHI
1S/C8H13N3O/c1-4-9-8-10-6(3)5(2)7(12)11-8/h4H2,1-3H3,(H2,9,10,11,12)
FORMULA
C8H13N3O
Common name
2-(ethylamino)-5,6-dimethylpyrimidin-4(1H)-one
IUPAC name
2-(ethylamino)-5,6-dimethylpyrimidin-4(1H)-one
Molecular weight
167.208
clogP
1.889
clogS
-3.170
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
57.78
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03196 | bupirimate |
|
Fungicide | Fungicide |
| FDBD03199 | ethirimol |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2v00_ligand_1_0.mol2 | 2v00 | 0.73913 | -6.36 | [nH]1c(nc(cc1=O)C)N | 9 |
| 4rj7_ligand_2_7.mol2 | 4rj7 | 0.652174 | -5.96 | N(CC)c1nc(ccn1)C | 10 |
| 2v00_ligand_2_0.mol2 | 2v00 | 0.6375 | -6.53 | [nH]1c(nc(cc1=O)CC)N | 10 |
| 4rj7_ligand_3_15.mol2 | 4rj7 | 0.592105 | -5.97 | N([C@H](CO)C)c1nc(ccn1)C | 12 |
| 3hvg_ligand.mol2 | 3hvg | 0.573034 | -6.96 | O=c1cc([nH]c([nH+]1)N)CCC | 12 |
103 ,
11
