[3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid

C29H34BrF3N6O5 — CID 89498021

About [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid

[3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid (PubChem CID 89498021) has the molecular formula C29H34BrF3N6O5 and a molecular weight of 683.53 g/mol. Its IUPAC name is [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 89498021
• Molecular Formula: C29H34BrF3N6O5
• Molecular Weight: 683.53 g/mol
• Exact Mass: 682.17
• IUPAC Name: [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid
• SMILES: CC(C)(CNC(=O)O)CNC(=O)c1ccc(Nc2cc(OCC(F)(F)F)nc(NCc3ccc(OCCCBr)cc3)n2)cc1
• InChI: InChI=1S/C29H34BrF3N6O5/c1-28(2,17-36-27(41)42)16-35-25(40)20-6-8-21(9-7-20)37-23-14-24(44-18-29(31,32)33)39-26(38-23)34-15-19-4-10-22(11-5-19)43-13-3-12-30/h4-11,14,36H,3,12-13,15-18H2,1-2H3,(H,35,40)(H,41,42)(H2,34,37,38,39)
• InChIKey: XZDBZSIQEFKTDD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 146.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
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 [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid (CID 89498021) is [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid is CC(C)(CNC(=O)O)CNC(=O)c1ccc(Nc2cc(OCC(F)(F)F)nc(NCc3ccc(OCCCBr)cc3)n2)cc1.

What is the InChIKey of [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is XZDBZSIQEFKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrF3N6O5/c1-28(2,17-36-27(41)42)16-35-25(40)20-6-8-21(9-7-20)37-23-14-24(44-18-29(31,32)33)39-26(38-23)34-15-19-4-10-22(11-5-19)43-13-3-12-30/h4-11,14,36H,3,12-13,15-18H2,1-2H3,(H,35,40)(H,41,42)(H2,34,37,38,39).

What are the key properties of [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

[3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 683.53 g/mol, XLogP of 5.96, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[2-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 89498021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).