N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide

C24H24BrN7O6S — CID 10129267

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide (PubChem CID 10129267) has the molecular formula C24H24BrN7O6S and a molecular weight of 618.47 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide
• PubChem CID: 10129267
• Molecular Formula: C24H24BrN7O6S
• Molecular Weight: 618.47 g/mol
• Exact Mass: 617.07
• IUPAC Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
• InChI: InChI=1S/C24H24BrN7O6S/c1-3-13-39(33,34)32-20-19(38-18-8-5-4-7-17(18)35-2)23(31-22(30-20)21-26-9-6-10-27-21)36-11-12-37-24-28-14-16(25)15-29-24/h4-10,14-15H,3,11-13H2,1-2H3,(H,30,31,32)
• InChIKey: QLOACGMSZNOMDZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 160.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?

The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide (CID 10129267) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide.

What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?

The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC.

What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?

The InChIKey is QLOACGMSZNOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN7O6S/c1-3-13-39(33,34)32-20-19(38-18-8-5-4-7-17(18)35-2)23(31-22(30-20)21-26-9-6-10-27-21)36-11-12-37-24-28-14-16(25)15-29-24/h4-10,14-15H,3,11-13H2,1-2H3,(H,30,31,32).

What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide has a molecular weight of 618.47 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 10129267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).