Product Name

Rilpivirine Specification

The Rilpivirine, with the CAS registry number 500287-72-9, is also known as 4-((4-((4-((1E)-2-Cyanoethenyl)-2,6-dimethylphenyl)amino)-2-pyrimidinyl)amino)benzonitrile. This chemical's molecular formula is C22H18N6 and molecular weight is 366.159. Its IUPAC name is called 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile. This chemical's classification code is Anti-HIV Agents. Rilpivirine (TMC278) is an investigational new drug, developed by Tibotec, for the treatment of HIV infection.

Physical properties of Rilpivirine: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 283.28; (6)ACD/BCF (pH 7.4): 333.95; (7)ACD/KOC (pH 5.5): 1889.33; (8)ACD/KOC (pH 7.4): 2227.26; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 106.61 cm3; (14)Molar Volume: 286.9 cm3; (15)Surface Tension: 72.2 dyne/cm; (16)Density: 1.27 g/cm3; (17)Flash Point: 337.3 °C; (18)Enthalpy of Vaporization: 93.72 kJ/mol; (19)Boiling Point: 634.1 °C at 760 mmHg; (20)Vapour Pressure: 5.56E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C
(2)InChI: InChI=1/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
(3)InChIKey: YIBOMRUWOWDFLG-ONEGZZNKBN

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