Common name
5-bromo-5H-pyrimidin-2-one
IUPAC name
5-bromo-5H-pyrimidin-2-one
SMILES
O=C1N=CC(C=N1)Br
Common name
5-bromo-5H-pyrimidin-2-one
IUPAC name
5-bromo-5H-pyrimidin-2-one
SMILES
O=C1N=CC(C=N1)Br
INCHI
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-3H
FORMULA
C4H3BrN2O
Common name
5-bromo-5H-pyrimidin-2-one
IUPAC name
5-bromo-5H-pyrimidin-2-one
Molecular weight
174.983
clogP
2.095
clogS
-1.124
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
41.79
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01582 | MACITENTAN |
|
Antihypertensive Agents; Vasodilator Agents; Cardiovascular System; Antihypertensives for Pulmonary Arterial Hypertension; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; Endothelin A Receptor Antagonists; Endothelin B Receptor Antagonists; | Macitentan is indicated for patients with pulmonary arterial hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dcv_ligand_frag_0.mol2 | 3dcv | 0.84 | -5.80 | O=C1N=CCC=N1 | 7 |
| 1yw2_ligand_1_5.mol2 | 1yw2 | 0.84 | -5.76 | O=C1N=CCC=N1 | 7 |
| 5cap_ligand_1_3.mol2 | 5cap | 0.84 | -5.75 | C1=NC(=O)N=CC1 | 7 |
| 5d11_ligand_1_3.mol2 | 5d11 | 0.84 | -5.53 | C1=NC(=O)N=CC1 | 7 |
| 4o7b_ligand_1_1.mol2 | 4o7b | 0.84 | -5.51 | O=C1N=CCC=N1 | 7 |
| 4o7f_ligand_1_2.mol2 | 4o7f | 0.84 | -5.48 | O=C1N=CCC=N1 | 7 |
| 5d10_ligand_1_3.mol2 | 5d10 | 0.84 | -5.48 | C1=NC(=O)N=CC1 | 7 |
122 ,
13
