1,3-Dimethyl-6-cyanouracil

The CAS register number of 1,3-Dimethyl-6-cyanouracil is 49846-86-8. The systematic name about this chemical is 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonitrile. The molecular formula about this chemical is C₇H₇N₃O₂ and the molecular weight is 165.15.

Physical properties about 1,3-Dimethyl-6-cyanouracil are: (1)ACD/LogP: 0.09; (2)ACD/LogD (pH 5.5): 0.09; (3)ACD/LogD (pH 7.4): 0.09; (4)ACD/BCF (pH 5.5): 1  ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 26.52; (6)ACD/KOC (pH 7.4): 26.52; (7)#H bond acceptors: 5; (8)Polar Surface Area: 64.41 Å²; (9)Index of Refraction: 1.579; (10)Molar Refractivity: 40.02 cm³; (11)Molar Volume: 120.4 cm³; (12)Polarizability: 15.86x10^-24cm³; (13)Surface Tension: 61.3 dyne/cm; (14)Density: 1.37 g/cm³; (15)Flash Point: 105.1 °C; (16)Enthalpy of Vaporization: 48.75 kJ/mol; (17)Boiling Point: 250.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0219 mmHg at 25 °C.

Preparation: this chemical can be prepared by 5-diazo-1,3-dimethyl-2,6-dioxo-hexahydro-pyrimidine-4-carbonitrile. This reaction will need reagent of NaHCO₃ and solvent of H₂O. The reaction time is 24 hours with reaction temperature of 20 °C. The yield is about 52%.

Uses of 1,3-Dimethyl-6-cyanouracil: it can be used to produce 1,3,5-trimethyl-2,4-dioxo-1,2,3,4,4a,10b-hexahydro-benzo[h]quinazoline-6-carbonitrile with prop-1-ynyl-benzene. This reaction will need solvent of benzene. This reaction needs irradiation with low-preassure mercury lamp. The yield is about 36%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C(/C#N)=C\C(=O)N1C)C
(2)InChI: InChI=1/C7H7N3O2/c1-9-5(4-8)3-6(11)10(2)7(9)12/h3H,1-2H3
(3)InChIKey: CMQXDMLOQZMKGG-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H7N3O2/c1-9-5(4-8)3-6(11)10(2)7(9)12/h3H,1-2H3
(5)Std. InChIKey: CMQXDMLOQZMKGG-UHFFFAOYSA-N