4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C85H89F12N19O4P4S — CID 158251146

About 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158251146) has the molecular formula C85H89F12N19O4P4S and a molecular weight of 1824.71 g/mol. Its IUPAC name is 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 158251146
• Molecular Formula: C85H89F12N19O4P4S
• Molecular Weight: 1824.71 g/mol
• Exact Mass: 1823.58
• IUPAC Name: 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCN(Cc4ccccc4)CC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3c[nH]c4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccncc3)n2)cc1
• InChI: InChI=1S/C25H29F3N5OP.C23H23F3N5OP.C19H19F3N5OP.C18H18F3N4OPS/c1-35(2,34)21-10-8-19(9-11-21)31-24-29-16-22(25(26,27)28)23(32-24)30-20-12-14-33(15-13-20)17-18-6-4-3-5-7-18;1-33(2,32)17-9-7-16(8-10-17)30-22-29-14-19(23(24,25)26)21(31-22)27-12-11-15-13-28-20-6-4-3-5-18(15)20;1-29(2,28)15-5-3-14(4-6-15)26-18-25-12-16(19(20,21)22)17(27-18)24-11-13-7-9-23-10-8-13;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h3-11,16,20H,12-15,17H2,1-2H3,(H2,29,30,31,32);3-10,13-14,28H,11-12H2,1-2H3,(H2,27,29,30,31);3-10,12H,11H2,1-2H3,(H2,24,25,26,27);3-9,11H,10H2,1-2H3,(H2,22,23,24,25)
• InChIKey: GGSNXAZQQVYTNE-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 299.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.71
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158251146) is 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCN(Cc4ccccc4)CC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3c[nH]c4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccncc3)n2)cc1.

What is the InChIKey of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GGSNXAZQQVYTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N5OP.C23H23F3N5OP.C19H19F3N5OP.C18H18F3N4OPS/c1-35(2,34)21-10-8-19(9-11-21)31-24-29-16-22(25(26,27)28)23(32-24)30-20-12-14-33(15-13-20)17-18-6-4-3-5-7-18;1-33(2,32)17-9-7-16(8-10-17)30-22-29-14-19(23(24,25)26)21(31-22)27-12-11-15-13-28-20-6-4-3-5-18(15)20;1-29(2,28)15-5-3-14(4-6-15)26-18-25-12-16(19(20,21)22)17(27-18)24-11-13-7-9-23-10-8-13;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h3-11,16,20H,12-15,17H2,1-2H3,(H2,29,30,31,32);3-10,13-14,28H,11-12H2,1-2H3,(H2,27,29,30,31);3-10,12H,11H2,1-2H3,(H2,24,25,26,27);3-9,11H,10H2,1-2H3,(H2,22,23,24,25).

What are the key properties of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1824.71 g/mol, XLogP of 20.84, 26 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158251146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).