2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol

C14H13N7O5 — CID 10642187

About 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol

2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol (PubChem CID 10642187) has the molecular formula C14H13N7O5 and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol.

Molecular Properties

• Compound Name: 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol
• PubChem CID: 10642187
• Molecular Formula: C14H13N7O5
• Molecular Weight: 359.30 g/mol
• Exact Mass: 359.10
• IUPAC Name: 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol
• SMILES: Nc1nc(N)c(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)c(OCCO)n1
• InChI: InChI=1S/C14H13N7O5/c15-10-9(12(25-5-4-22)19-14(16)17-10)13-18-11(20-26-13)7-2-1-3-8(6-7)21(23)24/h1-3,6,22H,4-5H2,(H4,15,16,17,19)
• InChIKey: FIZRMCWRHZNBDM-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 189.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.30
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol?

The IUPAC name of 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol (CID 10642187) is 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol.

What is the SMILES notation for 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol?

The canonical SMILES for 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol is Nc1nc(N)c(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)c(OCCO)n1.

What is the InChIKey of 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol?

The InChIKey is FIZRMCWRHZNBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O5/c15-10-9(12(25-5-4-22)19-14(16)17-10)13-18-11(20-26-13)7-2-1-3-8(6-7)21(23)24/h1-3,6,22H,4-5H2,(H4,15,16,17,19).

What are the key properties of 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol?

2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol has a molecular weight of 359.30 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-diamino-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 10642187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).