2,4(1H,3H)-Pyrimidinedione,5-fluoro-3-methyl- (4840-69-1)

The 5-Fluoro-3-methyl-1H-pyrimidine-2,4-dione with the CAS number 4840-69-1 is also called 2,4(1H,3H)-Pyrimidinedione,5-fluoro-3-methyl-. The systematic name is 5-fluoro-3-methylpyrimidine-2,4(1H,3H)-dione. Its molecular formula is C₅H₅FN₂O₂.

The properties of the chemical are: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 15.69; (6)ACD/KOC (pH 7.4): 8.4; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 40.62 Å²; (11)Index of Refraction: 1.526; (12)Molar Refractivity: 30.71 cm³; (13)Molar Volume: 99.9 cm³; (14)Polarizability: 12.17×10^-24cm³; (15)Surface Tension: 44.7 dyne/cm.

Preparation: This chemical can be prepared by 6-chloro-5-fluoro-3-methyl-1H-pyrimidine-2,4-dione. This reaction needs reagent hydrogen, 1M aq. NaOH, catalyst Pd/C and solvent ethanol at Ambient temperature. The reaction time is 4.0 hours. The yield is 91%.

You can still convert the following datas into molecular structure:
(1)SMILES: FC=1C(=O)N(C(=O)NC=1)C
(2)InChI: InChI=1/C5H5FN2O2/c1-8-4(9)3(6)2-7-5(8)10/h2H,1H3,(H,7,10)
(3)InChIKey: BGXNFCXYRIAWDO-UHFFFAOYAO