1,3-Dimethyluracil-5-carboxaldehyde

The 1,3-Dimethyluracil-5-carboxaldehyde, with the CAS registry number 4869-46-9, is also known as 5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-. This chemical's molecular formula is C₇H₈N₂O₃ and molecular weight is 168.15. Its IUPAC name and systematic name are the same which is called 1,3-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde.

Physical properties about 1,3-Dimethyluracil-5-carboxaldehyde are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 20.67; (4)ACD/KOC (pH 7.4): 20.67; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 57.69 Å²; (9)Index of Refraction: 1.611; (10)Molar Refractivity: 41.46 cm³; (11)Molar Volume: 119.4 cm³; (12)Surface Tension: 63 dyne/cm; (13)Density: 1.408 g/cm³; (14)Flash Point: 122.6 °C; (15)Enthalpy of Vaporization: 51.25 kJ/mol; (16)Boiling Point: 274.1 °C at 760 mmHg; (17)Vapour Pressure: 0.00551 mmHg at 25°C.

Preparation of 1,3-Dimethyluracil-5-carboxaldehyde: this chemical can be prepared by 1,3-dimethyl-1H-pyrimidine-2,4-dione and N,N-dimethyl-formamide. This reaction will need reagent POCl₃. The reaction time is 2 hours with reaction temperature of 90 ℃. The yield is about 93%.

Uses of 1,3-Dimethyluracil-5-carboxaldehyde: it can be used to produce 1,3-dimethyl-5-(5-methyl-4,5-dihydro-[1,2,3]oxadiazol-5-yl)-1H-pyrimidine-2,4-dione at temperature of 0 °C. This reaction will need solvent methanol, diethyl ether. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C=C(C(=O)N(C1=O)C)C=O
(2)InChI: InChI=1S/C7H8N2O3/c1-8-3-5(4-10)6(11)9(2)7(8)12/h3-4H,1-2H3
(3)InChIKey: KGJFRZOATIXYPW-UHFFFAOYSA-N