4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C40H38F6N8O6S4 — CID 158853708

IUPAC4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1.CCS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C20H19F3N4O4S2.C20H19F3N4O2S2/c1-3-33(30,31)15-8-9-17(32(2,28)29)16(10-15)27-19-11-18(24-12-25-19)26-14-6-4-13(5-7-14)20(21,22)23;1-3-31(28,29)15-8-9-17(30-2)16(10-15)27-19-11-18(24-12-25-19)26-14-6-4-13(5-7-14)20(21,22)23/h4-12H,3H2,1-2H3,(H2,24,25,26,27);4-12H,3H2,1-2H3,(H2,24,25,26,27)
InChIKeyIZTUZTQOAJWANX-UHFFFAOYSA-N
MW969.05 g/mol
LogP9.68
Rot. Bonds14

About 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 158853708) has the molecular formula C40H38F6N8O6S4 and a molecular weight of 969.05 g/mol. Its IUPAC name is 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID158853708
Molecular FormulaC40H38F6N8O6S4
Molecular Weight969.05 g/mol
Exact Mass968.17
IUPAC Name4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1.CCS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C20H19F3N4O4S2.C20H19F3N4O2S2/c1-3-33(30,31)15-8-9-17(32(2,28)29)16(10-15)27-19-11-18(24-12-25-19)26-14-6-4-13(5-7-14)20(21,22)23;1-3-31(28,29)15-8-9-17(30-2)16(10-15)27-19-11-18(24-12-25-19)26-14-6-4-13(5-7-14)20(21,22)23/h4-12H,3H2,1-2H3,(H2,24,25,26,27);4-12H,3H2,1-2H3,(H2,24,25,26,27)
InChIKeyIZTUZTQOAJWANX-UHFFFAOYSA-N
XLogP9.68
TPSA202.10 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.05
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162195738
4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
CID 67325426
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 71139486
4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 159988066
6-N-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112855389
6-N-butyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112855199
6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
CID 158554034
4-N-propan-2-yl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112854627
[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306231
4-N-(3,4-difluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112866617
4-N-(3-ethylsulfonylphenyl)-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 159359296

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 158853708) is 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is CCS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1.CCS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is IZTUZTQOAJWANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S2.C20H19F3N4O2S2/c1-3-33(30,31)15-8-9-17(32(2,28)29)16(10-15)27-19-11-18(24-12-25-19)26-14-6-4-13(5-7-14)20(21,22)23;1-3-31(28,29)15-8-9-17(30-2)16(10-15)27-19-11-18(24-12-25-19)26-14-6-4-13(5-7-14)20(21,22)23/h4-12H,3H2,1-2H3,(H2,24,25,26,27);4-12H,3H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 969.05 g/mol, XLogP of 9.68, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 158853708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).