4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine

C₁₄H₁₂BrClN₄S — CID 103329001

About 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine

4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 103329001) has the molecular formula C₁₄H₁₂BrClN₄S and a molecular weight of 383.70 g/mol. Its IUPAC name is 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 103329001
• Molecular Formula: C₁₄H₁₂BrClN₄S
• Molecular Weight: 383.70 g/mol
• Exact Mass: 381.97
• IUPAC Name: 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
• SMILES: CCNc1nc(Nc2ccc(Cl)c(Br)c2)c2ccsc2n1
• InChI: InChI=1S/C14H12BrClN4S/c1-2-17-14-19-12(9-5-6-21-13(9)20-14)18-8-3-4-11(16)10(15)7-8/h3-7H,2H2,1H3,(H2,17,18,19,20)
• InChIKey: VYSNTCLPUCIQOE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine (CID 103329001) is 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(Cl)c(Br)c2)c2ccsc2n1.

What is the InChIKey of 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is VYSNTCLPUCIQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4S/c1-2-17-14-19-12(9-5-6-21-13(9)20-14)18-8-3-4-11(16)10(15)7-8/h3-7H,2H2,1H3,(H2,17,18,19,20).

What are the key properties of 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine?

4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 383.70 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 103329001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103329001 — identifiers, structure, computed properties (public domain)

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