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Molecule
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
Identifiers
CAS Registry Number
269055-15-4
SMILES
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChI Key
PYGWGZALEOIKDF-UHFFFAOYSA-N
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)
Names and Synonyms
- Etravirine Common Name
- Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl- Synonym
- 4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile Synonym
- TMC 125 Synonym
- Etravirine Synonym
- R 165335 Synonym
- Intelence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.28 g/mol | CAS Common Chemistry |
| 435.2850000000001 g/mol | RDKit | |
| 435.285 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 |
| 120.64 Ų | RDKit | |
| LogP | 4.717400000000002 | RDKit |
| 4.7174 | RDKit | |
| Molar Refractivity | 109.2891 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 434.0490712000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 435.28 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
