1-PHENYL-TETRAHYDRO-2(1H)-PYRIMIDINONE

The 1-Phenyl-1,3-diazinan-2-one, with the CAS registry number of 56535-85-4, is also known as 1-Phenyl-tetrahydro-2(1H)-pyrimidinone. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₁₀H₁₂N₂O and molecular weight is 176.22. What's more, its systematic name is 1-Phenyltetrahydropyrimidin-2(1H)-one.

Physical properties about the 1-Phenyl-1,3-diazinan-2-one are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.75; (6)ACD/BCF (pH 7.4): 4.75; (7)ACD/KOC (pH 5.5): 106.14; (8)ACD/KOC (pH 7.4): 106.14; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.55 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 49.93 cm³; (15)Molar Volume: 154.2 cm³; (16)Surface Tension: 42.6 dyne/cm; (17)Density: 1.142 g/cm³; (18)Flash Point: 181.4 °C; (19)Enthalpy of Vaporization: 62.39 kJ/mol; (20)Boiling Point: 376.3 °C at 760 mmHg; (21)Vapour Pressure: 7.34E-06 mmHg at 25 °C.

Preparation: this chemical is prepared by (3-Phenylamino-propyl)-carbamic acid ethyl ester. The reaction needs reagent Ethylmagnesium bromide and solvent CH₂Cl₂. The yield is about 95 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-Methyl-3-phenyl-tetrahydro-pyrimidin-2-one. This reaction needs reagent nBuLi. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 2 h with reaction temperature of -78 - 20 °C. The yield is about 69 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2NCCCN2c1ccccc1
(2) InChI: InChI=1/C10H12N2O/c13-10-11-7-4-8-12(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,13)
(3) InChIKey: UMIOVNLOMRBFII-UHFFFAOYAT