2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide

C26H27BrF4N4O3 — CID 10054287

About 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide

2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide (PubChem CID 10054287) has the molecular formula C26H27BrF4N4O3 and a molecular weight of 599.42 g/mol. Its IUPAC name is 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide.

Molecular Properties

• Compound Name: 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
• PubChem CID: 10054287
• Molecular Formula: C26H27BrF4N4O3
• Molecular Weight: 599.42 g/mol
• Exact Mass: 598.12
• IUPAC Name: 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
• SMILES: CCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H27BrF4N4O3/c1-4-20(33(14-15-35(2,3)38)24(36)18-10-12-19(28)13-11-18)23-32-22(26(29,30)31)21(27)25(37)34(23)16-17-8-6-5-7-9-17/h5-13,20H,4,14-16H2,1-3H3
• InChIKey: CQTHBWRZYQIVKW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 78.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.42
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?

The IUPAC name of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide (CID 10054287) is 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide.

What is the SMILES notation for 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?

The canonical SMILES for 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide is CCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(F)cc1.

What is the InChIKey of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?

The InChIKey is CQTHBWRZYQIVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF4N4O3/c1-4-20(33(14-15-35(2,3)38)24(36)18-10-12-19(28)13-11-18)23-32-22(26(29,30)31)21(27)25(37)34(23)16-17-8-6-5-7-9-17/h5-13,20H,4,14-16H2,1-3H3.

What are the key properties of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide?

2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide has a molecular weight of 599.42 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 10054287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).