2-PHENYL-2-PYRIMIDINE-5-CARBOXYLIC ACID AMIDE

The CAS registry number of 5-Pyrimidinecarboxamide,2-phenyl- is 122773-96-0. This chemical is also known as 2-Phenyl-5-pyrimidinecarboxamide. The molecular formula of it is C₁₁H₉N₃O and molecular weight is 199.21. Its systematic name and IUPAC name are the same which is called 2-phenylpyrimidine-5-carboxamide.

Physical properties about this chemical are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.55; (6)ACD/BCF (pH 7.4): 2.55; (7)ACD/KOC (pH 5.5): 68.04; (8)ACD/KOC (pH 7.4): 68.04; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 55.95 cm³; (14)Molar Volume: 159.8 cm³; (15)Surface Tension: 59.1 dyne/cm; (16)Density: 1.246 g/cm³; (17)Flash Point: 153 °C; (18)Enthalpy of Vaporization: 57.18 kJ/mol; (19)Boiling Point: 329.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000179 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-phenyl-pyrimidine-5-carbonyl chloride. This reaction will need reagent concentrated NH₄OH and solvent H₂O. The reaction time is 2 hours. The yield is about 85 %. This reaction is a kind of chlorination.

Uses of 5-Pyrimidinecarboxamide,2-phenyl-: it can be used to produce 5-cyano-2-phenylpyrimidine by heating. It will need reagent POCl₃ with reaction time of 4 hours. The yield is about 92 %.

You can still convert the following datas into molecular structure:
(1)SMILES: NC(=O)c1cnc(nc1)c2ccccc2
(2)InChI: InChI=1/C11H9N3O/c12-10(15)9-6-13-11(14-7-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)
(3)InChIKey: FSBIAEYLUOBHLG-UHFFFAOYAP