2,4-Pyrimidinediamine,5-[(4-bromo-3,5-dimethoxyphenyl)methyl]- (56518-41-3)

The Brodimoprim, with the cas registry number 56518-41-3, has the systematic name of 5-(4-bromo-3,5-dimethoxybenzyl)pyrimidine-2,4-diamine. Its molecular fomula is C₁₃H₁₅BrN₄O_2. 

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.86; (7)ACD/KOC (pH 5.5): 4.01; (8)ACD/KOC (pH 7.4): 96.28; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.72 Å²; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 81.26 cm³; (15)Molar Volume: 224 cm³; (16)Polarizability: 32.21×10^-24cm³; (17)Surface Tension: 59.4 dyne/cm; (18)Density: 1.514 g/cm³; (19)Flash Point: 294.7 °C; (20)Enthalpy of Vaporization: 84.72 kJ/mol; (21)Boiling Point: 563.8 °C at 760 mmHg; (22)Vapour Pressure: 9.85E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1c(OC)cc(cc1OC)Cc2cnc(nc2N)N
(2)InChI: InChI=1/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
(3)InChIKey: BFCRRLMMHNLSCP-UHFFFAOYAY

The toxicity data is as follows: