sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide

C33H37BrI2N7NaS2 — CID 167656146

About sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide

sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide (PubChem CID 167656146) has the molecular formula C33H37BrI2N7NaS2 and a molecular weight of 952.54 g/mol. Its IUPAC name is sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide.

Molecular Properties

• Compound Name: sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide
• PubChem CID: 167656146
• Molecular Formula: C33H37BrI2N7NaS2
• Molecular Weight: 952.54 g/mol
• Exact Mass: 950.97
• IUPAC Name: sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide
• SMILES: CC(Nc1ncnc2sccc12)c1ccc(Br)cc1.CC(Nc1ncnc2sccc12)c1ccc(I)cc1.CCCCNC.[I-].[Na+]
• InChI: InChI=1S/C14H12BrN3S.C14H12IN3S.C5H13N.HI.Na/c2*1-9(10-2-4-11(15)5-3-10)18-13-12-6-7-19-14(12)17-8-16-13;1-3-4-5-6-2;;/h2*2-9H,1H3,(H,16,17,18);6H,3-5H2,1-2H3;1H;/q;;;;+1/p-1
• InChIKey: RHBPIFCWCOVEJS-UHFFFAOYSA-M
• XLogP: 4.11
• TPSA: 87.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	952.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide?

The IUPAC name of sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide (CID 167656146) is sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide.

What is the SMILES notation for sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide?

The canonical SMILES for sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide is CC(Nc1ncnc2sccc12)c1ccc(Br)cc1.CC(Nc1ncnc2sccc12)c1ccc(I)cc1.CCCCNC.[I-].[Na+].

What is the InChIKey of sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide?

The InChIKey is RHBPIFCWCOVEJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12BrN3S.C14H12IN3S.C5H13N.HI.Na/c2*1-9(10-2-4-11(15)5-3-10)18-13-12-6-7-19-14(12)17-8-16-13;1-3-4-5-6-2;;/h2*2-9H,1H3,(H,16,17,18);6H,3-5H2,1-2H3;1H;/q;;;;+1/p-1.

What are the key properties of sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide?

sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide has a molecular weight of 952.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[1-(4-bromophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-[1-(4-iodophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methylbutan-1-amine;iodide is sourced from PubChem (CID 167656146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).