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Etravirine
CAS: 269055-15-4 | C20H15BrN6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
269055-15-4
Molecular Formula:
C20H15BrN6O
Molecular Mass:
435.28 g/mol
Names and Synonyms:
Etravirine
Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-
4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile
TMC 125
Etravirine
R 165335
Intelence
Identifiers:
SMILES:
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChI:
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
Key Properties
Melting Point
255-257 °C
CAS Common Chemistry
Density
1.44 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 435.28 g/mol | CAS Common Chemistry |
| 435.2850000000001 g/mol | RDKit | |
| 434.0490712000001 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.439 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NC=2N=C(OC=3C(=CC(C#N)=CC3C)C)C(Br)=C(N2)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=PYGWGZALEOIKDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-257 °C | CAS Common Chemistry |
| Name | Etravirine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.63999999999999 Ų | RDKit |
| LogP | 4.717400000000002 | RDKit |
| Molar Refractivity | 109.2891 | RDKit |
