2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide

C31H33BrN4O3 — CID 10031312

About 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide

2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide (PubChem CID 10031312) has the molecular formula C31H33BrN4O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide.

Molecular Properties

• Compound Name: 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide
• PubChem CID: 10031312
• Molecular Formula: C31H33BrN4O3
• Molecular Weight: 589.53 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide
• SMILES: CCC(c1ncc(-c2ccccc2)c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H33BrN4O3/c1-4-28(34(19-20-36(2,3)39)30(37)25-15-17-26(32)18-16-25)29-33-21-27(24-13-9-6-10-14-24)31(38)35(29)22-23-11-7-5-8-12-23/h5-18,21,28H,4,19-20,22H2,1-3H3
• InChIKey: CRQIWHOPAKLYNM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 78.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	5.89
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-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide?

The IUPAC name of 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide (CID 10031312) is 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide.

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

The canonical SMILES for 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide is CCC(c1ncc(-c2ccccc2)c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(Br)cc1.

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

The InChIKey is CRQIWHOPAKLYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN4O3/c1-4-28(34(19-20-36(2,3)39)30(37)25-15-17-26(32)18-16-25)29-33-21-27(24-13-9-6-10-14-24)31(38)35(29)22-23-11-7-5-8-12-23/h5-18,21,28H,4,19-20,22H2,1-3H3.

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

2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide has a molecular weight of 589.53 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 10031312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).