2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

C88H113F12N25O18S — CID 158202156

About 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 158202156) has the molecular formula C88H113F12N25O18S and a molecular weight of 2069.07 g/mol. Its IUPAC name is 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
• PubChem CID: 158202156
• Molecular Formula: C88H113F12N25O18S
• Molecular Weight: 2069.07 g/mol
• Exact Mass: 2067.82
• IUPAC Name: 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
• SMILES: CC(C)(O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CS(=O)(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)C1CCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC(CO)CO)CC1
• InChI: InChI=1S/C23H28F3N7O4.C23H31F3N6O4.C22H29F3N6O5.C20H25F3N6O5S/c24-23(25,26)37-19-4-2-1-3-15(19)12-29-22-30-13-18(33(35)36)21(31-22)28-11-14-5-7-16(8-6-14)32-10-9-17(32)20(27)34;1-22(2,33)14-30-17-9-7-15(8-10-17)11-27-20-18(32(34)35)13-29-21(31-20)28-12-16-5-3-4-6-19(16)36-23(24,25)26;23-22(24,25)36-19-4-2-1-3-15(19)10-27-21-28-11-18(31(34)35)20(30-21)26-9-14-5-7-16(8-6-14)29-17(12-32)13-33;1-35(32,33)28-15-8-6-13(7-9-15)10-24-18-16(29(30)31)12-26-19(27-18)25-11-14-4-2-3-5-17(14)34-20(21,22)23/h1-4,13-14,16-17H,5-12H2,(H2,27,34)(H2,28,29,30,31);3-6,13,15,17,30,33H,7-12,14H2,1-2H3,(H2,27,28,29,31);1-4,11,14,16-17,29,32-33H,5-10,12-13H2,(H2,26,27,28,30);2-5,12-13,15,28H,6-11H2,1H3,(H2,24,25,26,27)
• InChIKey: GBBLZCYYFDQZMH-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 586.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2069.07
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

The IUPAC name of 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (CID 158202156) is 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.

What is the SMILES notation for 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

The canonical SMILES for 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is CC(C)(O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CS(=O)(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)C1CCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC(CO)CO)CC1.

What is the InChIKey of 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

The InChIKey is GBBLZCYYFDQZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4.C23H31F3N6O4.C22H29F3N6O5.C20H25F3N6O5S/c24-23(25,26)37-19-4-2-1-3-15(19)12-29-22-30-13-18(33(35)36)21(31-22)28-11-14-5-7-16(8-6-14)32-10-9-17(32)20(27)34;1-22(2,33)14-30-17-9-7-15(8-10-17)11-27-20-18(32(34)35)13-29-21(31-20)28-12-16-5-3-4-6-19(16)36-23(24,25)26;23-22(24,25)36-19-4-2-1-3-15(19)10-27-21-28-11-18(31(34)35)20(30-21)26-9-14-5-7-16(8-6-14)29-17(12-32)13-33;1-35(32,33)28-15-8-6-13(7-9-15)10-24-18-16(29(30)31)12-26-19(27-18)25-11-14-4-2-3-5-17(14)34-20(21,22)23/h1-4,13-14,16-17H,5-12H2,(H2,27,34)(H2,28,29,30,31);3-6,13,15,17,30,33H,7-12,14H2,1-2H3,(H2,27,28,29,31);1-4,11,14,16-17,29,32-33H,5-10,12-13H2,(H2,26,27,28,30);2-5,12-13,15,28H,6-11H2,1H3,(H2,24,25,26,27).

What are the key properties of 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 2069.07 g/mol, XLogP of 13.88, 43 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidine-2-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 158202156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).