N4-Benzoylcytosine

The N4-Benzoylcytosine, with the CAS registry number 26661-13-2, has the systematic name of N-(2-oxo-2,3-dihydropyrimidin-4-yl)benzamide. It belongs to the following product categories: Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrimidines. And the molecular formula of the chemical is C₁₁H₉N₃O₂.

The characteristics of N4-Benzoylcytosine are as followings: (1)ACD/LogP: -1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4.56; (6)ACD/KOC (pH 7.4): 4.54; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 52.98 Å²; (11)Index of Refraction: 1.652; (12)Molar Refractivity: 59 cm³; (13)Molar Volume: 161.3 cm³; (14)Polarizability: 23.39×10^-24cm³; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.33 g/cm³.

Preparation of N4-Benzoylcytosine: This chemical can be prepared by 4-amino-1H-pyrimidin-2-one and benzoic acid anhydride. The reaction will need reagent 4-Dimethylaminopyridine, and the menstruum acetonitrile. The reaction time is 7 hours with heating, and the yield is about 91%. 

Uses of N4-Benzoylcytosine: It can react with Diethyl 2-Bromoethoxymethanephosphonate to produce [2-(4-benzoylamino-5-methyl-2-oxo-2H-pyrimidin-1-yl)-ethoxymethyl]-phosphonic acid diethyl ester. This reaction will need reagent Sodium hydride, and the menstruum dimethylformamide. The reaction temperature is 80°C, and the yield is about 56%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2/N=C\C=C(\NC(=O)c1ccccc1)N2
(2)InChI: InChI=1/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)
(3)InChIKey: XBDUZBHKKUFFRH-UHFFFAOYAJ