2,5-DIPHENYL-4,6-PYRIMIDINEDIOL

The 4(3H)-Pyrimidinone,6-hydroxy-2,5-diphenyl-, with the CAS registry number 29133-86-6, is also known as 6-Hydroxy-2,5-diphenyl-3-hydropyrimidin-4-one. This chemical's molecular formula is C₁₆H₁₂N₂O₂ and molecular weight is 264.28. What's more, its systematic name is called 6-Hydroxy-2,5-diphenylpyrimidin-4(3H)-one.

Physical properties about 4(3H)-Pyrimidinone,6-hydroxy-2,5-diphenyl- are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/BCF (pH 5.5): 3.35; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 49.75; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 41.9 Å²; (12)Index of Refraction: 1.653; (13)Molar Refractivity: 76.44 cm³; (14)Molar Volume: 208.6 cm³; (15)Surface Tension: 51.3 dyne/cm; (16)Density: 1.26 g/cm³; (17)Flash Point: 171.6 °C; (18)Enthalpy of Vaporization: 62.98 kJ/mol; (19)Boiling Point: 360.2 °C at 760 mmHg; (20)Vapour Pressure: 1.09E-05 mmHg at 25 °C.

Preparation of 4(3H)-Pyrimidinone,6-hydroxy-2,5-diphenyl-: this chemical can be prepared by Phenylmalonsaeurediphenylester with N-tert.-Butylbenzamidin. This reaction needs reagent bis-(2-methoxy-ethyl) ether at temperature of 80 °C. The reaction time is 10 hours. The yield is 89 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2/C(=C(/O)\N=C(\c1ccccc1)N2)c3ccccc3
(2) InChI: InChI=1/C16H12N2O2/c19-15-13(11-7-3-1-4-8-11)16(20)18-14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,17,18,19,20)
(3) InChIKey: XYXQJMOZTJTMBV-UHFFFAOYAO