339016-21-6

The 4-Chloro-2-(methylithio)-6-morpholinopyrimidine, with the CAS registry number of 339016-21-6, is also known as 4-Chloro-6-morpholino-2-pyrimidinyl methyl sulfide. Its molecular formula is C₉H₁₂ClN₃OS and molecular weight is 245.73. What's more, its systematic name is 4-[6-Chloro-2-(methylsulfanyl)pyrimidin-4-yl]morpholine.

Physical properties about the 4-Chloro-2-(methylithio)-6-morpholinopyrimidine are: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.86; (6)ACD/BCF (pH 7.4): 5.87; (7)ACD/KOC (pH 5.5): 123.43; (8)ACD/KOC (pH 7.4): 123.51; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.55 Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 61.91 cm³; (15)Molar Volume: 176.7 cm³; (16)Surface Tension: 63.9 dyne/cm; (17)Density: 1.38 g/cm³; (18)Flash Point: 204.1 °C; (19)Enthalpy of Vaporization: 66.66 kJ/mol; (20)Boiling Point: 413.8 °C at 760 mmHg; (21)Vapour Pressure: 4.67E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc2nc(nc(N1CCOCC1)c2)SC
(2) InChI: InChI=1/C9H12ClN3OS/c1-15-9-11-7(10)6-8(12-9)13-2-4-14-5-3-13/h6H,2-5H2,1H3
(3) InChIKey: MGDCTXYEVAWARZ-UHFFFAOYAZ