4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C106H114BrCl2F12N24O11P5S — CID 158339626

About 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158339626) has the molecular formula C106H114BrCl2F12N24O11P5S and a molecular weight of 2465.96 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 158339626
• Molecular Formula: C106H114BrCl2F12N24O11P5S
• Molecular Weight: 2465.96 g/mol
• Exact Mass: 2462.59
• IUPAC Name: 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(NC2CC=CCC2C(N)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N2CCN(C)CC2)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Br)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1
• InChI: InChI=1S/C24H30ClN6O4PS.C23H25F3N5O2P.C21H25F3N5O3P.C19H17BrF3N4OP.C19H17ClF3N4OP/c1-30-11-13-31(14-12-30)37(33,34)22-8-6-5-7-20(22)27-23-18(25)16-26-24(29-23)28-19-10-9-17(36(3,4)32)15-21(19)35-2;1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-32-17-10-12(33(2,3)31)8-9-16(17)28-20-26-11-14(21(22,23)24)19(29-20)27-15-7-5-4-6-13(15)18(25)30;2*1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14/h5-10,15-16H,11-14H2,1-4H3,(H2,26,27,28,29);3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);4-5,8-11,13,15H,6-7H2,1-3H3,(H2,25,30)(H2,26,27,28,29);2*3-11H,1-2H3,(H2,24,25,26,27)
• InChIKey: GQZPZBQDEOSTSN-UHFFFAOYSA-N
• XLogP: 24.48
• TPSA: 449.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2465.96
LogP ≤ 5	24.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158339626) is 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(NC2CC=CCC2C(N)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N2CCN(C)CC2)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Br)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1.

What is the InChIKey of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GQZPZBQDEOSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN6O4PS.C23H25F3N5O2P.C21H25F3N5O3P.C19H17BrF3N4OP.C19H17ClF3N4OP/c1-30-11-13-31(14-12-30)37(33,34)22-8-6-5-7-20(22)27-23-18(25)16-26-24(29-23)28-19-10-9-17(36(3,4)32)15-21(19)35-2;1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-32-17-10-12(33(2,3)31)8-9-16(17)28-20-26-11-14(21(22,23)24)19(29-20)27-15-7-5-4-6-13(15)18(25)30;2*1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14/h5-10,15-16H,11-14H2,1-4H3,(H2,26,27,28,29);3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);4-5,8-11,13,15H,6-7H2,1-3H3,(H2,25,30)(H2,26,27,28,29);2*3-11H,1-2H3,(H2,24,25,26,27).

What are the key properties of 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2465.96 g/mol, XLogP of 24.48, 31 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-bromophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohex-3-ene-1-carboxamide;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158339626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).