2,4(1H,3H)-Pyrimidinedione,6-chloro-5-methyl- (1627-28-7)

The IUPAC name of 6-Chlorothymine is 6-chloro-5-methyl-1H-pyrimidine-2,4-dione. With the CAS registry number 1627-28-7, it is also named as 6-Chloro-5-methylpyrimidine-2,4(1H,3H)-dione. In addition, its molecular formula is C₅H₅ClN₂O₂ and molecular weight is 160.56.

The other characteristics of 6-Chlorothymine can be summarized as: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.02; (8)ACD/KOC (pH 7.4): 5.9; (9)H bond acceptors: 4; (10)H bond donors: 2; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 34.96 cm³; (15)Molar Volume: 107.3 cm³; (16)Polarizability: 13.86×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.49 g/cm³; (19)Flash Point: 210.8 °C; (20)Enthalpy of Vaporization: 70.57 kJ/mol; (21)Boiling Point: 424.9 °C at 760 mmHg; (22)Vapour Pressure: 8.08E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:Cl\C1=C(\C(=O)NC(=O)N1)C
InChI:InChI=1/C5H5ClN2O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H2,7,8,9,10)
InChIKey:HOCVPMXPWHBCSK-UHFFFAOYAG
Std. InChI:InChI=1S/C5H5ClN2O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H2,7,8,9,10)
Std. InChIKey:HOCVPMXPWHBCSK-UHFFFAOYSA-N