[2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate

C25H21ClN8O5S — CID 142639851

About [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate

[2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate (PubChem CID 142639851) has the molecular formula C25H21ClN8O5S and a molecular weight of 581.01 g/mol. Its IUPAC name is [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate.

Molecular Properties

• Compound Name: [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate
• PubChem CID: 142639851
• Molecular Formula: C25H21ClN8O5S
• Molecular Weight: 581.01 g/mol
• Exact Mass: 580.10
• IUPAC Name: [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate
• SMILES: COc1ccccc1Oc1c(-c2nccc(OS(=O)(=O)c3ccc(C(C)C)cn3)n2)cc(-c2nn[nH]n2)nc1Cl
• InChI: InChI=1S/C25H21ClN8O5S/c1-14(2)15-8-9-21(28-13-15)40(35,36)39-20-10-11-27-24(30-20)16-12-17(25-31-33-34-32-25)29-23(26)22(16)38-19-7-5-4-6-18(19)37-3/h4-14H,1-3H3,(H,31,32,33,34)
• InChIKey: WDXFRXGOZIOQOL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 167.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.01
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate?

The IUPAC name of [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate (CID 142639851) is [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate.

What is the SMILES notation for [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate?

The canonical SMILES for [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate is COc1ccccc1Oc1c(-c2nccc(OS(=O)(=O)c3ccc(C(C)C)cn3)n2)cc(-c2nn[nH]n2)nc1Cl.

What is the InChIKey of [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate?

The InChIKey is WDXFRXGOZIOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN8O5S/c1-14(2)15-8-9-21(28-13-15)40(35,36)39-20-10-11-27-24(30-20)16-12-17(25-31-33-34-32-25)29-23(26)22(16)38-19-7-5-4-6-18(19)37-3/h4-14H,1-3H3,(H,31,32,33,34).

What are the key properties of [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate?

[2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate has a molecular weight of 581.01 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-chloro-3-(2-methoxyphenoxy)-6-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl] 5-propan-2-ylpyridine-2-sulfonate is sourced from PubChem (CID 142639851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).