1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C20H26N8O6 — CID 175895779

About 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 175895779) has the molecular formula C20H26N8O6 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
• PubChem CID: 175895779
• Molecular Formula: C20H26N8O6
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.20
• IUPAC Name: 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
• SMILES: [N-]=[N+]=Nc1ccc(NCCc2nccc(CCN3CC(O)C(O)C(O)C3CO)n2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H26N8O6/c21-26-25-13-1-2-14(15(9-13)28(33)34)22-7-4-18-23-6-3-12(24-18)5-8-27-10-17(30)20(32)19(31)16(27)11-29/h1-3,6,9,16-17,19-20,22,29-32H,4-5,7-8,10-11H2
• InChIKey: KDZXUKGRLUHTEY-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 213.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

The IUPAC name of 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 175895779) is 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

What is the SMILES notation for 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

The canonical SMILES for 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is [N-]=[N+]=Nc1ccc(NCCc2nccc(CCN3CC(O)C(O)C(O)C3CO)n2)c([N+](=O)[O-])c1.

What is the InChIKey of 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

The InChIKey is KDZXUKGRLUHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O6/c21-26-25-13-1-2-14(15(9-13)28(33)34)22-7-4-18-23-6-3-12(24-18)5-8-27-10-17(30)20(32)19(31)16(27)11-29/h1-3,6,9,16-17,19-20,22,29-32H,4-5,7-8,10-11H2.

What are the key properties of 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 474.48 g/mol, XLogP of 0.28, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 175895779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).