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Name	Dapivirine	EINECS	N/A
CAS No.	244767-67-7	Density	1.23 g/cm³
PSA	73.63000	LogP	4.90668
Solubility	N/A	Melting Point	N/A
Formula	C₂₀H₁₉N₅	Boiling Point	557.9 °C at 760 mmHg
Molecular Weight	329.404	Flash Point	291.2 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	4-[[4-[(2,4,6-Trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile;R 147681;TMC 120;TMC 120R147681;	Article Data	6

Dapivirine Synthetic route

: potassium cyanide

: C19H19BrN4

: 244767-67-7
dapivirine

Conditions

Conditions	Yield
Stage #1: potassium cyanide With acetic acid In ethylene glycol Sealed tube; Stage #2: C19H19BrN4 With P(t-Bu)3 Palladacycle Gen. 3; potassium acetate In 1,4-dioxane; water at 60℃; for 16h; Sealed tube;	96%

: 2-chloro-N-mesitylpyrimidin-4-amine

: 873-74-5
4-Aminobenzonitrile

: 244767-67-7
dapivirine

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran; ethanol Reflux;	42%

: 88-05-1
2,4,6-trimethylaniline

: 4-[(4-chloro-2-pyrimidinyl)amino]benzonitrile hydrochloride

: 244767-67-7
dapivirine

Conditions

Conditions	Yield
In 1,4-dioxane

: 873-74-5
4-Aminobenzonitrile

: 244767-67-7
dapivirine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 2: N-ethyl-N,N-diisopropylamine / tetrahydrofuran 3: palladium on activated charcoal; hydrogen View Scheme

: 1452007-28-1
4-(4-chloro-6-(mesitylamino)pyrimidin-2-ylamino)benzonitrile

: 244767-67-7
dapivirine

Conditions

Conditions	Yield
With palladium on activated charcoal; hydrogen

: 329187-59-9
4-((4,6-dichloropyrimidin-2-yl)amino)benzonitrile

: 244767-67-7
dapivirine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran 2: palladium on activated charcoal; hydrogen View Scheme

: 88-05-1
2,4,6-trimethylaniline

: 244767-67-7
dapivirine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: isopropyl alcohol / Reflux 2: hydrogenchloride / tetrahydrofuran; ethanol / Reflux View Scheme

NaBO3.4H2O: NaBO3.4H2O

: 244767-67-7
dapivirine

: 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzamide

Conditions

Conditions	Yield
In methanol; water	0.586 g (56%)

Dapivirine Specification

The Dapivirine is an organic compound with the formula C₂₀H₁₉N₅. The systematic name of this chemical is 4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile. With the CAS registry number 244767-67-7, it is also named as benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-. The product's category is Pharmacetical.

Physical properties about Dapivirine are: (1)ACD/LogP: 3.98; (2)ACD/LogD (pH 5.5): 3.86; (3)ACD/LogD (pH 7.4): 3.98; (4)ACD/BCF (pH 5.5): 474.33; (5)ACD/BCF (pH 7.4): 621.81; (6)ACD/KOC (pH 5.5): 2649.94; (7)ACD/KOC (pH 7.4): 3473.85; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 56.05 Å²; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 97.5 cm³; (14)Molar Volume: 267.7 cm³; (15)Polarizability: 38.65×10^-24cm³; (16)Surface Tension: 64.7 dyne/cm; (17)Density: 1.23 g/cm³; (18)Flash Point: 291.2 °C; (19)Enthalpy of Vaporization: 83.98 kJ/mol; (20)Boiling Point: 557.9 °C at 760 mmHg; (21)Vapour Pressure: 1.76E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C
(2)InChI: InChI=1/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)
(3)InChIKey: ILAYIAGXTHKHNT-UHFFFAOYAS
(4)Std. 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)
(5)Std. InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N

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