N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one

C116H120F15N21O12S5 — CID 157334429

About N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one

N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one (PubChem CID 157334429) has the molecular formula C116H120F15N21O12S5 and a molecular weight of 2445.68 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one
• PubChem CID: 157334429
• Molecular Formula: C116H120F15N21O12S5
• Molecular Weight: 2445.68 g/mol
• Exact Mass: 2443.78
• IUPAC Name: N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one
• SMILES: C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2ccc(NC(C)=O)cc2)ncc1C(F)(F)F.C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(CC(C)=O)c2)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(NC(C)=O)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(CC(C)=O)c3)ncc2C(F)(F)F)c1.COc1ccc(OC)c(Nc2ncc(C(F)(F)F)c(CCc3cccc(S(C)(=O)=O)c3)n2)c1
• InChI: InChI=1S/C24H26F3N5O2S.C24H24F3N3O2S.C23H25F3N6O2S.C23H23F3N4O2S.C22H22F3N3O4S/c1-16(33)13-17-7-5-9-19(14-17)30-23-29-15-20(24(25,26)27)21(31-23)11-10-18-8-6-12-28-22(18)32(2)35(3,4)34;1-16(31)12-18-7-4-8-19(13-18)29-23-28-15-21(24(25,26)27)22(30-23)11-10-17-6-5-9-20(14-17)33(2,3)32;1-15(33)29-17-8-10-18(11-9-17)30-22-28-14-19(23(24,25)26)20(31-22)12-7-16-6-5-13-27-21(16)32(2)35(3,4)34;1-15(31)28-17-8-10-18(11-9-17)29-22-27-14-20(23(24,25)26)21(30-22)12-7-16-5-4-6-19(13-16)33(2,3)32;1-31-15-8-10-20(32-2)19(12-15)28-21-26-13-17(22(23,24)25)18(27-21)9-7-14-5-4-6-16(11-14)33(3,29)30/h5-9,12,14-15H,3,10-11,13H2,1-2,4H3,(H,29,30,31);4-9,13-15H,2,10-12H2,1,3H3,(H,28,29,30);5-6,8-11,13-14H,3,7,12H2,1-2,4H3,(H,29,33)(H,28,30,31);4-6,8-11,13-14H,2,7,12H2,1,3H3,(H,28,31)(H,27,29,30);4-6,8,10-13H,7,9H2,1-3H3,(H,26,27,28)
• InChIKey: BFRBTHDJWUSZCZ-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 434.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2445.68
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one?

The IUPAC name of N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one (CID 157334429) is N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one.

What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one?

The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one is C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2ccc(NC(C)=O)cc2)ncc1C(F)(F)F.C=S(C)(=O)N(C)c1ncccc1CCc1nc(Nc2cccc(CC(C)=O)c2)ncc1C(F)(F)F.C=S(C)(=O)c1cccc(CCc2nc(Nc3ccc(NC(C)=O)cc3)ncc2C(F)(F)F)c1.C=S(C)(=O)c1cccc(CCc2nc(Nc3cccc(CC(C)=O)c3)ncc2C(F)(F)F)c1.COc1ccc(OC)c(Nc2ncc(C(F)(F)F)c(CCc3cccc(S(C)(=O)=O)c3)n2)c1.

What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one?

The InChIKey is BFRBTHDJWUSZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S.C24H24F3N3O2S.C23H25F3N6O2S.C23H23F3N4O2S.C22H22F3N3O4S/c1-16(33)13-17-7-5-9-19(14-17)30-23-29-15-20(24(25,26)27)21(31-23)11-10-18-8-6-12-28-22(18)32(2)35(3,4)34;1-16(31)12-18-7-4-8-19(13-18)29-23-28-15-21(24(25,26)27)22(30-23)11-10-17-6-5-9-20(14-17)33(2,3)32;1-15(33)29-17-8-10-18(11-9-17)30-22-28-14-19(23(24,25)26)20(31-22)12-7-16-6-5-13-27-21(16)32(2)35(3,4)34;1-15(31)28-17-8-10-18(11-9-17)29-22-27-14-20(23(24,25)26)21(30-22)12-7-16-5-4-6-19(13-16)33(2,3)32;1-31-15-8-10-20(32-2)19(12-15)28-21-26-13-17(22(23,24)25)18(27-21)9-7-14-5-4-6-16(11-14)33(3,29)30/h5-9,12,14-15H,3,10-11,13H2,1-2,4H3,(H,29,30,31);4-9,13-15H,2,10-12H2,1,3H3,(H,28,29,30);5-6,8-11,13-14H,3,7,12H2,1-2,4H3,(H,29,33)(H,28,30,31);4-6,8-11,13-14H,2,7,12H2,1,3H3,(H,28,31)(H,27,29,30);4-6,8,10-13H,7,9H2,1-3H3,(H,26,27,28).

What are the key properties of N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one?

N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one has a molecular weight of 2445.68 g/mol, XLogP of 22.32, 40 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-4-[2-(3-methylsulfonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one;N-[4-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;1-[3-[[4-[2-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-2-one is sourced from PubChem (CID 157334429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).