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Rilpivirine-d6

CAT: 0926-MCC42426-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-MCC42426-01Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1312424-26-2
Smiles
CC1=CC (=CC (=C1NC2=NC (=NC=C2) NC3=CC=C (C=C3) C#N) C) C=CC#N
Molecular Formula
C22H18N6
Molecular Weight
372.5 g/mol
Controlled
No

Chemical Information

Rilpivirine-d6
CAS Number1312424-26-2
PubChem CID53240413
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-bis(trideuteriomethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
Molecular FormulaC22H18N6
Molecular Weight372.5
XLogP4.5
Topological Polar Surface Area97.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity607
SMILES
[2H]C([2H])([2H])C1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C([2H])([2H])[2H])/C=C/C#N
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+/i1D3,2D3
InChIKey
YIBOMRUWOWDFLG-XDMLVRQJSA-N
Chemical Structure
2D Structure
2D structure of Rilpivirine-d6
CAS: 1312424-26-2
CID: 53240413
Formula: C22H18N6
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass372.19695508
Monoisotopic Mass372.19695508
Topological Polar Surface Area97.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity607
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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