1,3,6-Trimethyl-5-nitrouracil

The 1,3,6-Trimethyl-5-nitrouracil, with the CAS registry number 55326-07-3, is also known as 2,4(1H,3H)-Pyrimidinedione, 1,3,6-Trimethyl-5-nitro-. This chemical's molecular formula is C₇H₉N₃O₄ and molecular weight is 199.1641. What's more, its IUPAC name is (2,5-Dimethyl-3,4-dihydropyran-2-yl)methanol.

Physical properties about 1,3,6-Trimethyl-5-nitrouracil are: (1)ACD/LogP: 0.50; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 86.44 Å²; (7)Index of Refraction: 1.575; (8) Molar Refractivity: 45.89 cm³; (9)Molar Volume: 138.7 cm³; (10)Polarizability: 18.19×10^-24cm³; (11)Surface Tension: 57.8 dyne/cm; (12)Density: 1.43 g/cm³; (13)Flash Point: 119 °C; (14)Enthalpy of Vaporization: 51.15 kJ/mol; (15)Boiling Point: 273.2 °C at 760 mmHg; (16)Vapour Pressure: 0.00582 mmHg at 25 °C.

Preparation of 1,3,6-Trimethyl-5-nitrouracil: this chemical can be prepared by 1,3,6-Trimethyl-1H-pyrimidine-2,4-dione.This reaction needs reagents HNO₃ and H₂SO₄, at temperature of 0-5 °C. The yield is 79%.

Uses of 1,3,6-Trimethyl-5-nitrouracil: it can react with 4-Methyl-benzaldehyde to give 7-Hydroxy-1,3-dimethyl-6-p-tolyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione. The reaction occurs with reagent Piperidine and other condition of heating for 2 hours. The yield is 43%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1N(/C(=C(\C(=O)N1C)[N+]([O-])=O)C)C
(2) InChI: InChI=1/C7H9N3O4/c1-4-5(10(13)14)6(11)9(3)7(12)8(4)2/h1-3H3
(3) InChIKey: OSTDULKDQDIIKB-UHFFFAOYAJ