4-{[4-({4-[(E)-2-Cyanovinyl]-2,6-dimethylphenyl}amino)-2-pyrimidinyl]amino}benzonitrile (2E)-2-butenedioate (2:1)
[CAS# 877817-88-4]

Identification

• Name: 4-{[4-({4-[(E)-2-Cyanovinyl]-2,6-dimethylphenyl}amino)-2-pyrimidinyl]amino}benzonitrile (2E)-2-butenedioate (2:1)
• Synonyms: MFCD24539451; Rilpivirine fumarate (2:1)
• Molecular Formula: C₄₈H₄₀N₁₂O₄
• Molecular Weight: 848.91
• CAS Registry Number: 877817-88-4
• SMILES: CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N.CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N.C(=C/C(=O)O)\C(=O)O
• InChI: 1S/2C22H18N6.C4H4O4/c2*1-15-12-18(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;5-3(6)1-2-4(7)8/h2*3-9,11-13H,1-2H3,(H2,25,26,27,28);1-2H,(H,5,6)(H,7,8)/b2*4-3+;2-1+
• InChIKey: WVICUHSQEUSJKY-KAMXONIKSA-N

Properties

• Refractive index: (Cal.)