4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C107H110ClF12N23O13P4S — CID 162031024

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 162031024) has the molecular formula C107H110ClF12N23O13P4S and a molecular weight of 2345.60 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 162031024
• Molecular Formula: C107H110ClF12N23O13P4S
• Molecular Weight: 2345.60 g/mol
• Exact Mass: 2343.68
• IUPAC Name: 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.COCCOC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2OC)ncc1Cl.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc4c(c3)OCO4)n2)cc1.Cc1cc(C)cc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C23H26ClN4O5P.C21H20F3N7O3S.C21H20F3N4O3P.2C21H22F3N4OP/c1-31-11-12-33-22(29)16-7-5-6-8-18(16)26-21-17(24)14-25-23(28-21)27-19-10-9-15(34(3,4)30)13-20(19)32-2;1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16;1-32(2,29)15-6-4-14(5-7-15)27-20-26-11-16(21(22,23)24)19(28-20)25-10-13-3-8-17-18(9-13)31-12-30-17;1-13-9-14(2)11-16(10-13)26-19-18(21(22,23)24)12-25-20(28-19)27-15-5-7-17(8-6-15)30(3,4)29;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15/h5-10,13-14H,11-12H2,1-4H3,(H2,25,26,27,28);3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30);3-9,11H,10,12H2,1-2H3,(H2,25,26,27,28);5-12H,1-4H3,(H2,25,26,27,28);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28)
• InChIKey: YWAHWBWOKMTIQL-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 460.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.60
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 162031024) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.COCCOC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2OC)ncc1Cl.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc4c(c3)OCO4)n2)cc1.Cc1cc(C)cc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1.

What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The InChIKey is YWAHWBWOKMTIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN4O5P.C21H20F3N7O3S.C21H20F3N4O3P.2C21H22F3N4OP/c1-31-11-12-33-22(29)16-7-5-6-8-18(16)26-21-17(24)14-25-23(28-21)27-19-10-9-15(34(3,4)30)13-20(19)32-2;1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16;1-32(2,29)15-6-4-14(5-7-15)27-20-26-11-16(21(22,23)24)19(28-20)25-10-13-3-8-17-18(9-13)31-12-30-17;1-13-9-14(2)11-16(10-13)26-19-18(21(22,23)24)12-25-20(28-19)27-15-5-7-17(8-6-15)30(3,4)29;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15/h5-10,13-14H,11-12H2,1-4H3,(H2,25,26,27,28);3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30);3-9,11H,10,12H2,1-2H3,(H2,25,26,27,28);5-12H,1-4H3,(H2,25,26,27,28);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28).

What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 2345.60 g/mol, XLogP of 23.63, 35 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 162031024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).