N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine

C20H18ClF3N4O2S — CID 75603205

IUPACN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(C(N)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C20H18ClF3N4O2S/c1-31(29,30)14-5-2-12(3-6-14)17(25)10-26-19-9-18(27-11-28-19)13-4-7-15(16(21)8-13)20(22,23)24/h2-9,11,17H,10,25H2,1H3,(H,26,27,28)
InChIKeyWOQWCNJROQWYRO-UHFFFAOYSA-N
MW470.90 g/mol
LogP4.33
Rot. Bonds6

About N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine

N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine (PubChem CID 75603205) has the molecular formula C20H18ClF3N4O2S and a molecular weight of 470.90 g/mol. Its IUPAC name is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
PubChem CID75603205
Molecular FormulaC20H18ClF3N4O2S
Molecular Weight470.90 g/mol
Exact Mass470.08
IUPAC NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(C(N)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C20H18ClF3N4O2S/c1-31(29,30)14-5-2-12(3-6-14)17(25)10-26-19-9-18(27-11-28-19)13-4-7-15(16(21)8-13)20(22,23)24/h2-9,11,17H,10,25H2,1H3,(H,26,27,28)
InChIKeyWOQWCNJROQWYRO-UHFFFAOYSA-N
XLogP4.33
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 16750059
(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
2,4-Diaminopyrimidine derivative, 12a
CID 11430392
N-cyclohexyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9930803
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
1-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 145704694
N-(4-methylbenzyl)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 45270336
N''-(6-chloro-2-{(E)-2-[4-(methylsulfonyl)phenyl]vinyl}quinazolin-4-yl)-N,N-diethylethane-1,2-diamine
CID 121453021
N''-(6-chloro-2-{(E)-2-[4-(methylsulfonyl)phenyl]vinyl}quinazolin-4-yl)-N,N-dimethylethane-1,2-diamine
CID 121453155
N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 11429689
[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium
CID 24916896
[(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
CID 24916926

Frequently Asked Questions

What is the IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine (CID 75603205) is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine is CS(=O)(=O)c1ccc(C(N)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1.
What is the InChIKey of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
The InChIKey is WOQWCNJROQWYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-31(29,30)14-5-2-12(3-6-14)17(25)10-26-19-9-18(27-11-28-19)13-4-7-15(16(21)8-13)20(22,23)24/h2-9,11,17H,10,25H2,1H3,(H,26,27,28).
What are the key properties of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine has a molecular weight of 470.90 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 75603205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).