5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran

C27H27BrN6O6S2 — CID 142151192

About 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran

5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran (PubChem CID 142151192) has the molecular formula C27H27BrN6O6S2 and a molecular weight of 675.59 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran
• PubChem CID: 142151192
• Molecular Formula: C27H27BrN6O6S2
• Molecular Weight: 675.59 g/mol
• Exact Mass: 674.06
• IUPAC Name: 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran
• SMILES: COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1.Cc1ccco1
• InChI: InChI=1S/C22H21BrN6O5S2.C5H6O/c1-32-17-11-24-22(25-12-17)34-9-8-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-18-3-2-10-35-18;1-5-3-2-4-6-5/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29);2-4H,1H3
• InChIKey: NWKCVOICCRWZEB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 150.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran?

The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran (CID 142151192) is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran.

What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran?

The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran is COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1.Cc1ccco1.

What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran?

The InChIKey is NWKCVOICCRWZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O5S2.C5H6O/c1-32-17-11-24-22(25-12-17)34-9-8-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-18-3-2-10-35-18;1-5-3-2-4-6-5/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29);2-4H,1H3.

What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran?

5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran has a molecular weight of 675.59 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;2-methylfuran is sourced from PubChem (CID 142151192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).