Dapivirine

CAT: 1596-AR-D06382-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D06382-01Size:10 Units

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CAS Number

244767-67-7

Synonyms

4- ((4- (Mesitylamino) pyrimidin-2-yl) amino) benzonitrile

Molecular Formula

C20H19N5

Molecular Weight

329.41

API Name

Dapivirine

Chemical Information

Dapivirine

Dapivirine has been investigated for the prevention of HIV-1 Infections and Topical Penile Exposures.

CAS Number	244767-67-7
PubChem CID	214347
IUPAC Name	4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Molecular Formula	C20H19N5
Molecular Weight	329.4
XLogP	4.8
Topological Polar Surface Area	73.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	452

SMILES

CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C

InChI

InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

InChIKey

ILAYIAGXTHKHNT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 244767-67-7

CID: 214347

Formula: C20H19N5

MW: 329.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	329.4
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	329.16404563
Monoisotopic Mass	329.16404563
Topological Polar Surface Area	73.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	452
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes