2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol

C22H29F3N6O5 — CID 25167849

About 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol

2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol (PubChem CID 25167849) has the molecular formula C22H29F3N6O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol
• PubChem CID: 25167849
• Molecular Formula: C22H29F3N6O5
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol
• SMILES: O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC(CO)CO)CC1
• InChI: InChI=1S/C22H29F3N6O5/c23-22(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/h1-4,11,14,16-17,29,32-33H,5-10,12-13H2,(H2,26,27,28,30)
• InChIKey: HNKGKJIQTNPTRB-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 154.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol?

The IUPAC name of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol (CID 25167849) is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol.

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

The canonical SMILES for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC(CO)CO)CC1.

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

The InChIKey is HNKGKJIQTNPTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O5/c23-22(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/h1-4,11,14,16-17,29,32-33H,5-10,12-13H2,(H2,26,27,28,30).

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

2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol has a molecular weight of 514.51 g/mol, XLogP of 2.81, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol is sourced from PubChem (CID 25167849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).