2,3-DIAMINO-6-(TRIFLUOROMETHYL)-4(3H)-PYRIMIDINONE

The 4(3H)-Pyrimidinone, 2,3-diamino-6-(trifluoromethyl)-, with the CAS registry number 95095-71-9, is also known as 1,2-Diamino-4-(trifluoromethyl)pyrimidin-6-(1H)-one. This chemical's molecular formula is C₅H₅F₃N₄O and molecular weight is 194.11. What's more, its systematic name is 2,3-Diamino-6-(trifluoromethyl)pyrimidin-4(3H)-one. What's more, the product is irritant.

Physical properties of 4(3H)-Pyrimidinone, 2,3-diamino-6-(trifluoromethyl)- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 17.2; (5)ACD/KOC (pH 7.4): 17.2; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 39.15 Å²; (10)Index of Refraction: 1.578; (11)Molar Refractivity: 34.87 cm³; (12)Molar Volume: 104.9 cm³; (13)Polarizability: 13.82×10^-24 cm³; (14)Surface Tension: 51.9 dyne/cm; (15)Density: 1.84 g/cm³; (16)Flash Point: 95.2 °C; (17)Enthalpy of Vaporization: 47.06 kJ/mol; (18)Boiling Point: 233.9 °C at 760 mmHg; (19)Vapour Pressure: 0.0546 mmHg at 25°C.

Preparation: this chemical can be prepared by 4,4,4-trifluoro-3-oxo-butyric acid ethyl ester and aminoguanidine; carbonate (1:1) by heating. This reaction will need solvent butan-1-ol with the reaction time of 5 hours. The yield is about 45%.

Uses of 4(3H)-Pyrimidinone, 2,3-diamino-6-(trifluoromethyl)-: it can be used to produce 2,3-diamino-5-bromo-6-trifluoromethyl-3H-pyrimidin-4-one at the ambient temperature. It will need reagent N-Bromosuccinimide and solvent acetic acid with the reaction time of 0.5 hour. The yield is about 56%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(N=C(N(C1=O)N)N)C(F)(F)F
(2)InChI: InChI=1S/C5H5F3N4O/c6-5(7,8)2-1-3(13)12(10)4(9)11-2/h1H,10H2,(H2,9,11)
(3)InChIKey: RXJGGWLLRAKHDL-UHFFFAOYSA-N