Isocytosine

The 2-Amino-1H-pyrimidin-6-one, with the CAS registry number 108-53-2 and EINECS registry number 203-592-0, has the systematic name of 2-aminopyrimidin-4(3H)-one. And the molecular formula of this chemical is C₄H₅N₃O. It is a kind of white to off-white solid, and belongs to the following product categories: Pyrimidine; Nucleotides and Nucleosides; Pyrimidines; Nucleic acids; Bases & Related Reagents; Heterocycles; Nucleotides. In addition, it is a useful intermediate for chemical modifications of base and sugar moieties in natural nucleosides.

The physical properties of 2-Amino-1H-pyrimidin-6-one are as following: (1)ACD/LogP: -0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.84; (8)ACD/KOC (pH 7.4): 6.85; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.91 Å²; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 27.3 cm³; (15)Molar Volume: 71.5 cm³; (16)Polarizability: 10.82×10^-24cm³; (17)Surface Tension: 69.2 dyne/cm; (18)Density: 1.55 g/cm³; (19)Flash Point: 106.7 °C; (20)Enthalpy of Vaporization: 49.01 kJ/mol; (21)Boiling Point: 252.7 °C at 760 mmHg; (22)Vapour Pressure: 0.019 mmHg at 25°C.

Preparation of 2-Amino-1H-pyrimidin-6-one: This chemical can be prepared by 1,3-dimethyl-1H-pyrimidine-2,4-dione and guanidine. And the yield is about 66%. 

Uses of 2-Amino-1H-pyrimidin-6-one: It can react with dibutylformamide dimethylacetal to produce N,N-dibutyl-N'-(6-oxo-1,6-dihydro-pyrimidin-2-yl)-formamidine. This reaction will need solvents methanol. The reaction time is 2 hours with temperature of 50°C, and the yield is about 82%.

You should be cautious while dealing with this chemical. It irritates eyes, and it is also harmful if swallowed. Therefore, in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C\N=C(\N)N1
(2)InChI: InChI=1/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
(3)InChIKey: XQCZBXHVTFVIFE-UHFFFAOYAD