4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C₁₄H₁₆BrFN₄ — CID 107580670

About 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 107580670) has the molecular formula C₁₄H₁₆BrFN₄ and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
• PubChem CID: 107580670
• Molecular Formula: C₁₄H₁₆BrFN₄
• Molecular Weight: 339.21 g/mol
• Exact Mass: 338.05
• IUPAC Name: 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
• SMILES: CCNc1ncc(F)c(Nc2cc(C)c(Br)c(C)c2)n1
• InChI: InChI=1S/C14H16BrFN4/c1-4-17-14-18-7-11(16)13(20-14)19-10-5-8(2)12(15)9(3)6-10/h5-7H,4H2,1-3H3,(H2,17,18,19,20)
• InChIKey: QLMFTECQUIDNOJ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.21
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?

The IUPAC name of 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 107580670) is 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(Nc2cc(C)c(Br)c(C)c2)n1.

What is the InChIKey of 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?

The InChIKey is QLMFTECQUIDNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4/c1-4-17-14-18-7-11(16)13(20-14)19-10-5-8(2)12(15)9(3)6-10/h5-7H,4H2,1-3H3,(H2,17,18,19,20).

What are the key properties of 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?

4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 339.21 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 107580670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107580670 — identifiers, structure, computed properties (public domain)

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