5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine

C21H23BrN6O6S — CID 163661146

About 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine (PubChem CID 163661146) has the molecular formula C21H23BrN6O6S and a molecular weight of 567.42 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine
• PubChem CID: 163661146
• Molecular Formula: C21H23BrN6O6S
• Molecular Weight: 567.42 g/mol
• Exact Mass: 566.06
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine
• SMILES: C=S(=O)(NCCOC)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23BrN6O6S/c1-30-6-5-27-35(2,29)28-19-18(14-3-4-16-17(9-14)34-13-33-16)20(26-12-25-19)31-7-8-32-21-23-10-15(22)11-24-21/h3-4,9-12H,2,5-8,13H2,1H3,(H2,25,26,27,28,29)
• InChIKey: IUMFQLRICRVNOX-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 138.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.42
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine (CID 163661146) is 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine is C=S(=O)(NCCOC)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc2c(c1)OCO2.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine?

The InChIKey is IUMFQLRICRVNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O6S/c1-30-6-5-27-35(2,29)28-19-18(14-3-4-16-17(9-14)34-13-33-16)20(26-12-25-19)31-7-8-32-21-23-10-15(22)11-24-21/h3-4,9-12H,2,5-8,13H2,1H3,(H2,25,26,27,28,29).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine?

5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine has a molecular weight of 567.42 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 163661146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).