Common name
(S)-2-(dimethylamino)-5-ethyl-6-methylpyrimidin-4(5H)-one
IUPAC name
(S)-2-(dimethylamino)-5-ethyl-6-methylpyrimidin-4(5H)-one
SMILES
C([C@@H]1C(=O)N=C(N=C1C)N(C)C)C
Common name
(S)-2-(dimethylamino)-5-ethyl-6-methylpyrimidin-4(5H)-one
IUPAC name
(S)-2-(dimethylamino)-5-ethyl-6-methylpyrimidin-4(5H)-one
SMILES
C([C@@H]1C(=O)N=C(N=C1C)N(C)C)C
INCHI
1S/C9H15N3O/c1-5-7-6(2)10-9(12(3)4)11-8(7)13/h7H,5H2,1-4H3/t7-/m0/s1
FORMULA
C9H15N3O
Common name
(S)-2-(dimethylamino)-5-ethyl-6-methylpyrimidin-4(5H)-one
IUPAC name
(S)-2-(dimethylamino)-5-ethyl-6-methylpyrimidin-4(5H)-one
Molecular weight
181.235
clogP
1.959
clogS
-2.004
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
45.03
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03198 | dimethirimol |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oex_ligand_1_1.mol2 | 4oex | 0.78022 | -6.36 | C(C)C1=NC=NC(=O)C1 | 9 |
| 5al5_ligand_1_1.mol2 | 5al5 | 0.778761 | -8.61 | [N@@H+]1(CCN(CC1)C1=NC(=O)[C@H]2C(=N1)CCCC2)C | 18 |
| 3m8q_ligand_4_10.mol2 | 3m8q | 0.773585 | -7.18 | C[N@H+]1CC[C@@H](CC1)NC1=NC(=O)CC=N1 | 15 |
| 4mxc_ligand_1_0.mol2 | 4mxc | 0.75 | -5.92 | O=C1CC=NC=N1 | 7 |
| 4oex_ligand_frag_2.mol2 | 4oex | 0.75 | -5.87 | C1C=NC=NC1=O | 7 |
| 1sqb_ligand_1_1.mol2 | 1sqb | 0.75 | -5.72 | C1C(=O)N=CN=C1 | 7 |
| 3m8q_ligand_1_0.mol2 | 3m8q | 0.75 | -5.66 | C1(=O)N=CN=CC1 | 7 |
| 4i12_ligand_frag_6.mol2 | 4i12 | 0.75 | -5.43 | C1=NC(=O)CC=N1 | 7 |
142 ,
15
