2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid

C₁₁H₉N₅O₃S — CID 169396019

About 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid

2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid (PubChem CID 169396019) has the molecular formula C₁₁H₉N₅O₃S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
• PubChem CID: 169396019
• Molecular Formula: C₁₁H₉N₅O₃S
• Molecular Weight: 291.29 g/mol
• Exact Mass: 291.04
• IUPAC Name: 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
• SMILES: N#Cc1c(N)nc(N)nc1-c1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C11H9N5O3S/c12-5-7-9(15-11(14)16-10(7)13)6-3-1-2-4-8(6)20(17,18)19/h1-4H,(H,17,18,19)(H4,13,14,15,16)
• InChIKey: NQPFBYFUZAMAPG-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 155.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.29
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?

The IUPAC name of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid (CID 169396019) is 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid.

What is the SMILES notation for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?

The canonical SMILES for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid is N#Cc1c(N)nc(N)nc1-c1ccccc1S(=O)(=O)O.

What is the InChIKey of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?

The InChIKey is NQPFBYFUZAMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c12-5-7-9(15-11(14)16-10(7)13)6-3-1-2-4-8(6)20(17,18)19/h1-4H,(H,17,18,19)(H4,13,14,15,16).

What are the key properties of 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid?

2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid has a molecular weight of 291.29 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid is sourced from PubChem (CID 169396019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169396019 — identifiers, structure, computed properties (public domain)

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