ETHYL 6-METHYL-4-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE

The 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-6-methyl-4-phenyl-2-thioxo-, ethyl ester is an organic compound with the formula C₁₄H₁₆N₂O₂S. The systematic name of this chemical is Ethyl 6-methyl-4-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate. With the CAS registry number 33458-26-3, it is also named as 6-Methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate.

Physical properties about 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-6-methyl-4-phenyl-2-thioxo-, ethyl ester are: (1)ACD/LogP: 3.40; (2)ACD/LogD (pH 5.5): 3.395; (3)ACD/LogD (pH 7.4): 3.395; (4)ACD/BCF (pH 5.5): 223.86; (5)ACD/BCF (pH 7.4): 223.833; (6)ACD/KOC (pH 5.5): 1673.862; (7)ACD/KOC (pH 7.4): 1673.661; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 82.45 Å²; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 77.457 cm³; (14)Molar Volume: 220.109 cm³; (15)Polarizability: 30.706×10^-24 cm³; (16)Surface Tension: 55.752 dyne/cm; (17)Density: 1.256 g/cm³; (18)Flash Point: 189.996 °C; (19)Enthalpy of Vaporization: 64.003 kJ/mol; (20)Boiling Point: 390.546 °C at 760 mmHg.

Preparation: this chemical can be prepared by Acetoacetic acid ethyl ester. This reaction will need reagent Silica sulfuric acid. This reaction is a kind of Biginelli condensation. The reaction time is 2 hours with reaction temperature of 60 °C. The yield is about 95%.

Uses of 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-6-methyl-4-phenyl-2-thioxo-, ethyl ester: it can be used to produce 3-Amino-2-cyano-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester. It will need reagent KOH and solvent Ethanol. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)
(2)InChIKey: QMFBVGUFEGVPNG-UHFFFAOYAK
(3)Std. InChI: InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)
(4)Std. InChIKey: QMFBVGUFEGVPNG-UHFFFAOYSA-N