Common name
4-methyl-6-prop-1-ynylpyrimidine
IUPAC name
4-methyl-6-prop-1-ynylpyrimidine
SMILES
c1(ncnc(c1)C)C#CC
Common name
4-methyl-6-prop-1-ynylpyrimidine
IUPAC name
4-methyl-6-prop-1-ynylpyrimidine
SMILES
c1(ncnc(c1)C)C#CC
INCHI
InChI=1S/C8H8N2/c1-3-4-8-5-7(2)9-6-10-8/h5-6H,1-2H3
FORMULA
C8H8N2
Common name
4-methyl-6-prop-1-ynylpyrimidine
IUPAC name
4-methyl-6-prop-1-ynylpyrimidine
Molecular weight
132.163
clogP
2.069
clogS
-2.172
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
25.78
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03205 | mepanipyrim |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qg2_ligand_1_3.mol2 | 2qg2 | 0.706897 | -6.30 | c1(cc(nc(n1)N)C)C#C | 10 |
| 2qg2_ligand_2_5.mol2 | 2qg2 | 0.680556 | -7.84 | c1(cc(nc(n1)N)C)C#Cc1ccccc1 | 16 |
| 2i6b_ligand_1_0.mol2 | 2i6b | 0.622951 | -5.94 | C(#C)c1ncnc(c1)N | 9 |
| 4kni_ligand_frag_5.mol2 | 4kni | 0.612245 | -5.87 | c1nc(cc(n1)C)C | 8 |
| 4ht2_ligand_frag_3.mol2 | 4ht2 | 0.612245 | -5.68 | c1nc(cc(n1)C)C | 8 |
| 4knm_ligand_frag_5.mol2 | 4knm | 0.612245 | -5.68 | c1nc(cc(n1)C)C | 8 |
| 4ht0_ligand_frag_3.mol2 | 4ht0 | 0.612245 | -5.65 | c1nc(cc(n1)C)C | 8 |
106 ,
11
