methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate

C28H31F3N6O5 — CID 59845685

About methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate

methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate (PubChem CID 59845685) has the molecular formula C28H31F3N6O5 and a molecular weight of 588.59 g/mol. Its IUPAC name is methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate
• PubChem CID: 59845685
• Molecular Formula: C28H31F3N6O5
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.23
• IUPAC Name: methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate
• SMILES: COC(=O)c1cccc(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)c1
• InChI: InChI=1S/C28H31F3N6O5/c1-41-26(38)20-7-4-5-19(13-20)15-32-22-11-9-18(10-12-22)14-33-25-23(37(39)40)17-35-27(36-25)34-16-21-6-2-3-8-24(21)42-28(29,30)31/h2-8,13,17-18,22,32H,9-12,14-16H2,1H3,(H2,33,34,35,36)
• InChIKey: NEQJOWMBEGOSEJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 140.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
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 methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate?

The IUPAC name of methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate (CID 59845685) is methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate is COC(=O)c1cccc(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)c1.

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

The InChIKey is NEQJOWMBEGOSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O5/c1-41-26(38)20-7-4-5-19(13-20)15-32-22-11-9-18(10-12-22)14-33-25-23(37(39)40)17-35-27(36-25)34-16-21-6-2-3-8-24(21)42-28(29,30)31/h2-8,13,17-18,22,32H,9-12,14-16H2,1H3,(H2,33,34,35,36).

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

methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate has a molecular weight of 588.59 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 59845685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).