tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate

C27H30BrF3N4O4 — CID 86680948

About tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate

tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate (PubChem CID 86680948) has the molecular formula C27H30BrF3N4O4 and a molecular weight of 611.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate
• PubChem CID: 86680948
• Molecular Formula: C27H30BrF3N4O4
• Molecular Weight: 611.46 g/mol
• Exact Mass: 610.14
• IUPAC Name: tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCBr)cc3)cc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H30BrF3N4O4/c1-26(2,3)39-24(36)19-7-9-20(10-8-19)33-25-34-22(15-23(35-25)38-17-27(29,30)31)32-16-18-5-11-21(12-6-18)37-14-4-13-28/h5-12,15H,4,13-14,16-17H2,1-3H3,(H2,32,33,34,35)
• InChIKey: FGPNKPAVVCMNDS-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.46
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate (CID 86680948) is tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCBr)cc3)cc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate?

The InChIKey is FGPNKPAVVCMNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrF3N4O4/c1-26(2,3)39-24(36)19-7-9-20(10-8-19)33-25-34-22(15-23(35-25)38-17-27(29,30)31)32-16-18-5-11-21(12-6-18)37-14-4-13-28/h5-12,15H,4,13-14,16-17H2,1-3H3,(H2,32,33,34,35).

What are the key properties of tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate?

tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate has a molecular weight of 611.46 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 86680948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).