Common name
5-bromo-2-ethoxy-pyrimidine
IUPAC name
5-bromo-2-ethoxy-pyrimidine
SMILES
O(CC)c1ncc(cn1)Br
Common name
5-bromo-2-ethoxy-pyrimidine
IUPAC name
5-bromo-2-ethoxy-pyrimidine
SMILES
O(CC)c1ncc(cn1)Br
INCHI
InChI=1S/C6H7BrN2O/c1-2-10-6-8-3-5(7)4-9-6/h3-4H,2H2,1H3
FORMULA
C6H7BrN2O
Common name
5-bromo-2-ethoxy-pyrimidine
IUPAC name
5-bromo-2-ethoxy-pyrimidine
Molecular weight
203.037
clogP
1.856
clogS
-2.740
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
35.01
Number of Rings
1
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 5cap_ligand_3_31.mol2 | 5cap | 0.702128 | -6.45 | c1ccnc(n1)OCC(C)C | 11 |
| 5cap_ligand_2_15.mol2 | 5cap | 0.666667 | -5.82 | c1ccnc(n1)OC | 8 |
| 4qsm_ligand_1_5.mol2 | 4qsm | 0.666667 | -5.22 | c1cnc(nc1)OC | 8 |
| 4qt0_ligand_1_4.mol2 | 4qt0 | 0.666667 | -5.20 | O(C)c1ncccn1 | 8 |
| 4bgh_ligand_frag_3.mol2 | 4bgh | 0.571429 | -6.21 | c1ncncc1Br | 7 |
| 1h08_ligand_frag_1.mol2 | 1h08 | 0.571429 | -6.20 | n1cc(Br)cnc1 | 7 |
| 1z5m_ligand_frag_0.mol2 | 1z5m | 0.571429 | -6.19 | c1(cncnc1)Br | 7 |
| 4f65_ligand_frag_3.mol2 | 4f65 | 0.571429 | -5.77 | c1c(cncn1)Br | 7 |
| 4f64_ligand_frag_6.mol2 | 4f64 | 0.571429 | -5.70 | c1ncncc1Br | 7 |
| 4f63_ligand_frag_2.mol2 | 4f63 | 0.571429 | -5.69 | c1ncncc1Br | 7 |
325 ,
33
