Title: Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization.
Chemical Name:
Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
CAS Number:
15400-53-0
Molecular Formula:
C7H9N3O3
Molecular Weight:
183.1647
MDL Number:
MFCD00039708
SMILES:
CCOC(=O)c1cnc(nc1O)N
Properties
BP:
379°C at 760 mmHg
Form:
Solid
MP:
300 °C
Storage:
Inert atmosphere;2-8℃;
Complexity:
306
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Rotatable Bond Count:
3
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
Literature
Title: Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization.