4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C108H118F18N23O7P5 — CID 158507450

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 158507450) has the molecular formula C108H118F18N23O7P5 and a molecular weight of 2347.12 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 158507450
• Molecular Formula: C108H118F18N23O7P5
• Molecular Weight: 2347.12 g/mol
• Exact Mass: 2345.80
• IUPAC Name: 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CCC(CC)Nc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.CN1CCN(c2ccc(CNc3nc(Nc4ccc(P(C)(C)=O)cc4)ncc3C(F)(F)F)cc2)CC1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCN(c4ccccc4)CC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc4c(c3)OCO4)n2)cc1.Cc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H30F3N6OP.C23H25F3N5OP.C21H19F6N4OP.C21H20F3N4O3P.C18H24F3N4OP/c1-33-12-14-34(15-13-33)20-8-4-18(5-9-20)16-29-23-22(25(26,27)28)17-30-24(32-23)31-19-6-10-21(11-7-19)36(2,3)35;1-33(2,32)19-10-8-17(9-11-19)28-22-27-16-20(23(24,25)26)21(29-22)31-14-12-30(13-15-31)18-6-4-3-5-7-18;1-12-4-5-14(10-16(12)20(22,23)24)29-18-17(21(25,26)27)11-28-19(31-18)30-13-6-8-15(9-7-13)33(2,3)32;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;1-5-12(6-2)23-16-15(18(19,20)21)11-22-17(25-16)24-13-7-9-14(10-8-13)27(3,4)26/h4-11,17H,12-16H2,1-3H3,(H2,29,30,31,32);3-11,16H,12-15H2,1-2H3,(H,27,28,29);4-11H,1-3H3,(H2,28,29,30,31);3-9,11H,10,12H2,1-2H3,(H2,25,26,27,28);7-12H,5-6H2,1-4H3,(H2,22,23,24,25)
• InChIKey: HKQANWSAUIIEHG-UHFFFAOYSA-N
• XLogP: 26.14
• TPSA: 353.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.12
LogP ≤ 5	26.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 158507450) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCC(CC)Nc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.CN1CCN(c2ccc(CNc3nc(Nc4ccc(P(C)(C)=O)cc4)ncc3C(F)(F)F)cc2)CC1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCN(c4ccccc4)CC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc4c(c3)OCO4)n2)cc1.Cc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is HKQANWSAUIIEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N6OP.C23H25F3N5OP.C21H19F6N4OP.C21H20F3N4O3P.C18H24F3N4OP/c1-33-12-14-34(15-13-33)20-8-4-18(5-9-20)16-29-23-22(25(26,27)28)17-30-24(32-23)31-19-6-10-21(11-7-19)36(2,3)35;1-33(2,32)19-10-8-17(9-11-19)28-22-27-16-20(23(24,25)26)21(29-22)31-14-12-30(13-15-31)18-6-4-3-5-7-18;1-12-4-5-14(10-16(12)20(22,23)24)29-18-17(21(25,26)27)11-28-19(31-18)30-13-6-8-15(9-7-13)33(2,3)32;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;1-5-12(6-2)23-16-15(18(19,20)21)11-22-17(25-16)24-13-7-9-14(10-8-13)27(3,4)26/h4-11,17H,12-16H2,1-3H3,(H2,29,30,31,32);3-11,16H,12-15H2,1-2H3,(H,27,28,29);4-11H,1-3H3,(H2,28,29,30,31);3-9,11H,10,12H2,1-2H3,(H2,25,26,27,28);7-12H,5-6H2,1-4H3,(H2,22,23,24,25).

What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2347.12 g/mol, XLogP of 26.14, 30 rotatable bonds, 9 hydrogen bond donors, and 30 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;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 158507450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).