3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide

C23H19BrN6O8S — CID 170175639

About 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide

3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide (PubChem CID 170175639) has the molecular formula C23H19BrN6O8S and a molecular weight of 619.41 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide
• PubChem CID: 170175639
• Molecular Formula: C23H19BrN6O8S
• Molecular Weight: 619.41 g/mol
• Exact Mass: 618.02
• IUPAC Name: 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide
• SMILES: CC1=C(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc3c(c2)OCO3)CC1C(=O)N=O
• InChI: InChI=1S/C23H19BrN6O8S/c1-12-15(21(31)29-32)7-18(12)39(33,34)30-20-19(13-2-3-16-17(6-13)38-11-37-16)22(28-10-27-20)35-4-5-36-23-25-8-14(24)9-26-23/h2-3,6,8-10,15H,4-5,7,11H2,1H3,(H,27,28,30)
• InChIKey: ZUTXKVJDUYWWNU-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 181.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.41
LogP ≤ 5	3.21
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 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide?

The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide (CID 170175639) is 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide.

What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide?

The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide is CC1=C(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc3c(c2)OCO3)CC1C(=O)N=O.

What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide?

The InChIKey is ZUTXKVJDUYWWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O8S/c1-12-15(21(31)29-32)7-18(12)39(33,34)30-20-19(13-2-3-16-17(6-13)38-11-37-16)22(28-10-27-20)35-4-5-36-23-25-8-14(24)9-26-23/h2-3,6,8-10,15H,4-5,7,11H2,1H3,(H,27,28,30).

What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide?

3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide has a molecular weight of 619.41 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide is sourced from PubChem (CID 170175639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).