Pyrimethamine

C₁₂H₁₃ClN₄ — CID 4993

About Pyrimethamine

Pyrimethamine (PubChem CID 4993) has the molecular formula C₁₂H₁₃ClN₄ and a molecular weight of 248.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: Pyrimethamine
• PubChem CID: 4993
• Molecular Formula: C₁₂H₁₃ClN₄
• Molecular Weight: 248.72 g/mol
• Exact Mass: 248.08
• IUPAC Name: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
• SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
• InChIKey: WKSAUQYGYAYLPV-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.72
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Pyrimethamine?

The IUPAC name of Pyrimethamine (CID 4993) is 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine.

What is the SMILES notation for Pyrimethamine?

The canonical SMILES for Pyrimethamine is CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.

What is the InChIKey of Pyrimethamine?

The InChIKey is WKSAUQYGYAYLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17).

What are the key properties of Pyrimethamine?

Pyrimethamine has a molecular weight of 248.72 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Pyrimethamine is sourced from PubChem (CID 4993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4993 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2332 — approved-drug record (CC BY-SA 4.0)

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