(E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide

C26H25N5O6S — CID 10530396

About (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide

(E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 10530396) has the molecular formula C26H25N5O6S and a molecular weight of 535.58 g/mol. Its IUPAC name is (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

• Compound Name: (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
• PubChem CID: 10530396
• Molecular Formula: C26H25N5O6S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.15
• IUPAC Name: (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OCCCO
• InChI: InChI=1S/C26H25N5O6S/c1-35-20-11-5-6-12-21(20)37-22-23(31-38(33,34)18-13-19-9-3-2-4-10-19)29-25(24-27-14-7-15-28-24)30-26(22)36-17-8-16-32/h2-7,9-15,18,32H,8,16-17H2,1H3,(H,29,30,31)/b18-13+
• InChIKey: VGFYYUSSSDDXGO-QGOAFFKASA-N
• XLogP: 3.91
• TPSA: 145.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?

The IUPAC name of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide (CID 10530396) is (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide.

What is the SMILES notation for (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?

The canonical SMILES for (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OCCCO.

What is the InChIKey of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?

The InChIKey is VGFYYUSSSDDXGO-QGOAFFKASA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-35-20-11-5-6-12-21(20)37-22-23(31-38(33,34)18-13-19-9-3-2-4-10-19)29-25(24-27-14-7-15-28-24)30-26(22)36-17-8-16-32/h2-7,9-15,18,32H,8,16-17H2,1H3,(H,29,30,31)/b18-13+.

What are the key properties of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?

(E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 10530396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).