4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C26H28F4N6O3 — CID 25169458

About 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25169458) has the molecular formula C26H28F4N6O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 25169458
• Molecular Formula: C26H28F4N6O3
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.22
• IUPAC Name: 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2F)CC1
• InChI: InChI=1S/C26H28F4N6O3/c27-21-7-3-1-5-18(21)14-31-20-11-9-17(10-12-20)13-32-24-22(36(37)38)16-34-25(35-24)33-15-19-6-2-4-8-23(19)39-26(28,29)30/h1-8,16-17,20,31H,9-15H2,(H2,32,33,34,35)
• InChIKey: XQKKPUXKESGZBA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 114.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25169458) is 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2F)CC1.

What is the InChIKey of 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is XQKKPUXKESGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O3/c27-21-7-3-1-5-18(21)14-31-20-11-9-17(10-12-20)13-32-24-22(36(37)38)16-34-25(35-24)33-15-19-6-2-4-8-23(19)39-26(28,29)30/h1-8,16-17,20,31H,9-15H2,(H2,32,33,34,35).

What are the key properties of 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 548.54 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25169458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).