N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine

C₁₇H₁₃ClFN₃O₂S — CID 59588218

About N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine

N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 59588218) has the molecular formula C₁₇H₁₃ClFN₃O₂S and a molecular weight of 377.83 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
• PubChem CID: 59588218
• Molecular Formula: C₁₇H₁₃ClFN₃O₂S
• Molecular Weight: 377.83 g/mol
• Exact Mass: 377.04
• IUPAC Name: N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
• SMILES: CS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(Cl)c3F)n2)cc1
• InChI: InChI=1S/C17H13ClFN3O2S/c1-25(23,24)12-7-5-11(6-8-12)14-9-10-20-17(21-14)22-15-4-2-3-13(18)16(15)19/h2-10H,1H3,(H,20,21,22)
• InChIKey: MNSCYYZFIISMFC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.83
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?

The IUPAC name of N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine (CID 59588218) is N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine.

What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?

The canonical SMILES for N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(Cl)c3F)n2)cc1.

What is the InChIKey of N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?

The InChIKey is MNSCYYZFIISMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2S/c1-25(23,24)12-7-5-11(6-8-12)14-9-10-20-17(21-14)22-15-4-2-3-13(18)16(15)19/h2-10H,1H3,(H,20,21,22).

What are the key properties of N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?

N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 377.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 59588218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59588218 — identifiers, structure, computed properties (public domain)

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