Benzoic acid,4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, ethyl ester (641569-97-3)

The systematic name of 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester is Ethyl 4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzoate. With the CAS registry number 641569-97-3, it is also named as Benzoic acid,4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, ethyl ester. In addition, its molecular formula is C₁₉H₁₈N₄O₂ and its molecular weight is 334.37. 

The other characteristics of 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester can be summarized as: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.68; (4)ACD/LogD (pH 7.4): 3.68; (5)ACD/BCF (pH 5.5): 368.66; (6)ACD/BCF (pH 7.4): 369.17; (7)ACD/KOC (pH 5.5): 2391.26; (8)ACD/KOC (pH 7.4): 2394.55; (9)H bond acceptors: 6; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 77 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 95.72 cm³; (15)Molar Volume: 271.1 cm³; (16)Polarizability: 37.94×10^-24cm³; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.233 g/cm³; (19)Flash Point: 284.1 °C; (20)Enthalpy of Vaporization: 82.51 kJ/mol; (21)Boiling Point: 546.1 °C at 760 mmHg; (22)Vapour Pressure: 5.54E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CCOC(=O)c1ccc(c(c1)Nc2nccc(n2)c3cccnc3)C
(2)InChI:InChI=1/C19H18N4O2/c1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23)
(3)InChIKey:SYTLMFJJRMLMIO-UHFFFAOYAI
(4)Std. InChI:InChI=1S/C19H18N4O2/c1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23)
(5)Std. InChIKey:SYTLMFJJRMLMIO-UHFFFAOYSA-N