Common name
2-piperazin-1-ylpyrimidine
IUPAC name
2-piperazin-1-ylpyrimidine
SMILES
n1c(nccc1)N2CCNCC2
Common name
2-piperazin-1-ylpyrimidine
IUPAC name
2-piperazin-1-ylpyrimidine
SMILES
n1c(nccc1)N2CCNCC2
INCHI
InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
FORMULA
C8H12N4
Common name
2-piperazin-1-ylpyrimidine
IUPAC name
2-piperazin-1-ylpyrimidine
Molecular weight
164.208
clogP
0.672
clogS
-1.686
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
41.05
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00363 | Buspirone |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; Serotonin Receptor Agonists; Nervous System; Anxiolytics; Psycholeptics; Azaspirodecanedione Derivatives; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the management of anxiety disorders or the short-term relief of the symptoms of anxiety, and also as an augmention of SSRI-treatment against depression. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f8s_ligand_1_2.mol2 | 3f8s | 1 | -5.59 | [NH2+]1CCN(CC1)c1ncccn1 | 12 |
| 2ovx_ligand_1_4.mol2 | 2ovx | 1 | -5.52 | c1(ncccn1)N1CC[NH2+]CC1 | 12 |
| 3iw4_ligand_1_1.mol2 | 3iw4 | 0.759259 | -7.39 | c12c(cccc1)cnc(n2)N1CC[NH+](CC1)C | 17 |
| 3f8s_ligand_2_2.mol2 | 3f8s | 0.759259 | -6.23 | C1[NH2+]C[C@H](C1)[NH+]1CCN(CC1)c1ncccn1 | 17 |
| 4m3q_ligand_3_15.mol2 | 4m3q | 0.756098 | -6.41 | CCNc1ncccn1 | 9 |
| 4feq_ligand_3_53.mol2 | 4feq | 0.756098 | -6.40 | n1c(nccc1)NCC | 9 |
| 4mh7_ligand_3_36.mol2 | 4mh7 | 0.756098 | -6.23 | C(Nc1ncccn1)C | 9 |
| 1ywr_ligand_2_12.mol2 | 1ywr | 0.756098 | -6.17 | c1nc(ncc1)NCC | 9 |
| 4mha_ligand_3_36.mol2 | 4mha | 0.756098 | -6.16 | CCNc1ncccn1 | 9 |
| 1ouk_ligand_2_1.mol2 | 1ouk | 0.756098 | -6.06 | CCNc1ncccn1 | 9 |
275 ,
28
