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Rilpivirine
CAS: 500287-72-9 | C22H18N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500287-72-9
Molecular Formula:
C22H18N6
Molecular Mass:
366.43 g/mol
Names and Synonyms:
Rilpivirine
Benzonitrile, 4-[[4-[[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]-
4-[[4-[[4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile
Rilpivirine
R 278474
TMC 278
Rekambys
Identifiers:
SMILES:
Cc1cc(/C=C/C#N)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1
InChI:
InChI=1S/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+
Key Properties
Melting Point
245 °C @ Solvent: Diisopropyl ether, Acetonitrile
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.43 g/mol | CAS Common Chemistry |
| 366.42800000000005 g/mol | RDKit | |
| 366.15929457600004 g/mol | RDKit | |
| Canonical SMILES | N#CC=CC=1C=C(C(NC2=NC(=NC=C2)NC3=CC=C(C#N)C=C3)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/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+ | CAS Common Chemistry |
| InChI Key | InChIKey=YIBOMRUWOWDFLG-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 245 °C @ Solvent: Diisopropyl ether, Acetonitrile | CAS Common Chemistry |
| Name | Rilpivirine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.65 Ų | RDKit |
| LogP | 4.411000000000003 | RDKit |
| Molar Refractivity | 108.8134 | RDKit |
