1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione

C25H28N6O6 — CID 67839381

About 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67839381) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67839381
• Molecular Formula: C25H28N6O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cn1c(N2CCN(CCCOc3ccc([N+](=O)[O-])cc3C(=O)c3cccnc3)CC2)cc(=O)n(C)c1=O
• InChI: InChI=1S/C25H28N6O6/c1-27-22(16-23(32)28(2)25(27)34)30-12-10-29(11-13-30)9-4-14-37-21-7-6-19(31(35)36)15-20(21)24(33)18-5-3-8-26-17-18/h3,5-8,15-17H,4,9-14H2,1-2H3
• InChIKey: HAMKRYMCNPRGJF-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 132.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67839381) is 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione is Cn1c(N2CCN(CCCOc3ccc([N+](=O)[O-])cc3C(=O)c3cccnc3)CC2)cc(=O)n(C)c1=O.

What is the InChIKey of 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is HAMKRYMCNPRGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6/c1-27-22(16-23(32)28(2)25(27)34)30-12-10-29(11-13-30)9-4-14-37-21-7-6-19(31(35)36)15-20(21)24(33)18-5-3-8-26-17-18/h3,5-8,15-17H,4,9-14H2,1-2H3.

What are the key properties of 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione?

1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 508.54 g/mol, XLogP of 1.21, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67839381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).