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Etravirine N-Oxide

CAT: 0572-TRC-E936895-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E936895-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
907180-19-2
Hazard Statement
No Data Available
Smiles
Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)[n+]([O-])c(N)c2Br)C#N
Molecular Formula
C20 H15 Br N6 O2
Molecular Weight
451.276
InChI
InChI=1S/C20H15BrN6O2/c1-11-7-14(10-23)8-12(2)17(11)29-19-16(21)18(24)27(28)20(26-19)25-15-5-3-13(9-22)4-6-15/h3-8H,24H2,1-2H3,(H,25,26)
Additionnal Information
IUPAC name: 4-[6-amino-5-bromo-2-(4-cyanoanilino)-1-oxidopyrimidin-1-ium-4-yl]oxy-3,5-dimethylbenzonitrile
Shipping Conditions
Room Temperature

Chemical Information

Etravirine N-oxide
CAS Number907180-19-2
PubChem CID11568633
IUPAC Name4-[6-amino-5-bromo-2-(4-cyanophenyl)imino-1-hydroxypyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Molecular FormulaC20H15BrN6O2
Molecular Weight451.3
XLogP3.4
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity814
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC3=CC=C(C=C3)C#N)N(C(=C2Br)N)O)C)C#N
InChI
InChI=1S/C20H15BrN6O2/c1-11-7-14(10-23)8-12(2)17(11)29-19-16(21)18(24)27(28)20(26-19)25-15-5-3-13(9-22)4-6-15/h3-8,28H,24H2,1-2H3
InChIKey
NDULSWJXEASVJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Etravirine N-oxide
CAS: 907180-19-2
CID: 11568633
Formula: C20H15BrN6O2
MW: 451.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.3
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass450.04399
Monoisotopic Mass450.04399
Topological Polar Surface Area131 Ų
Heavy Atom Count29
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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