Dapivirine hydrochlorideProduct ingredient for Dapivirine

Name
Dapivirine hydrochloride
Drug Entry
Dapivirine

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

Accession Number
DBSALT002396
Structure
Thumb
Synonyms
Dapivirine HCl
UNII
55D48BY90H
CAS Number
244768-47-6
Weight
Average: 365.87
Monoisotopic: 365.1407234
Chemical Formula
C20H20ClN5
InChI Key
RHIYZDNOTUMYCA-UHFFFAOYSA-N
InChI
InChI=1S/C20H19N5.ClH/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);1H
IUPAC Name
4-({6-[(2,4,6-trimethylphenyl)imino]-1,6-dihydropyrimidin-2-yl}amino)benzonitrile hydrochloride
SMILES
Cl.CC1=CC(C)=C(N=C2NC(NC3=CC=C(C=C3)C#N)=NC=C2)C(C)=C1
External Links
ChemSpider
11399606
Predicted Properties
PropertyValueSource
Water Solubility0.0258 mg/mLALOGPS
logP3.72ALOGPS
logP4.97ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.34ChemAxon
pKa (Strongest Basic)7.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.57 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity104.07 m3·mol-1ChemAxon
Polarizability37.39 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon