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| CAS No.: | 252917-06-9 |
|---|---|
| Name: | 6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile |
| Molecular Structure: | |
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| Formula: | C22H18Cl2N8 |
| Molecular Weight: | 465.345 |
| Synonyms: | CT 99021;3-Pyridinecarbonitrile,6-[[2-[[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-(9CI); |
| EINECS: | 809-015-4 |
| Density: | 1.481 g/cm3 |
| Boiling Point: | 784.08 °C at 760 mmHg |
| Flash Point: | 427.996 °C |
| Hazard Symbols: | T |
| Risk Codes: | 25-36/37/38 |
| Safety: | 26-36/37/39-45 |
| PSA: | 115.20000 |
| LogP: | 5.08558 |
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This chemical is called 3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-, and its systematic name is 6-[(2-{[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile. With the molecular formula of C22H18Cl2N8, its molecular weight is 465.34. The CAS registry number of this chemical is 252917-06-9.
Other characteristics of the 3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]- can be summarised as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 376; (6)ACD/BCF (pH 7.4): 403; (7)ACD/KOC (pH 5.5): 2377; (8)ACD/KOC (pH 7.4): 2547; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 115.2 Å2; (13)Index of Refraction: 1.7; (14)Molar Refractivity: 121.401 cm3; (15)Molar Volume: 314.184 cm3; (16)Polarizability: 48.127×10-24cm3; (17)Surface Tension: 87.879 dyne/cm; (18)Density: 1.481 g/cm3; (19)Flash Point: 427.996 °C; (20)Enthalpy of Vaporization: 114.076 kJ/mol; (21)Boiling Point: 784.08 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1ccc(nc1)NCCNc3nc(c(c2ncc(n2)C)cn3)c4ccc(Cl)cc4Cl
2.InChI: InChI=1/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
3.InChIKey: AQGNHMOJWBZFQQ-UHFFFAOYAV
