4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine

C₂₁H₂₂Cl₂N₄O₂S₂ — CID 123540011

About 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine

4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine (PubChem CID 123540011) has the molecular formula C₂₁H₂₂Cl₂N₄O₂S₂ and a molecular weight of 497.47 g/mol. Its IUPAC name is 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
• PubChem CID: 123540011
• Molecular Formula: C₂₁H₂₂Cl₂N₄O₂S₂
• Molecular Weight: 497.47 g/mol
• Exact Mass: 496.06
• IUPAC Name: 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
• SMILES: CCCS(=O)(=O)Cc1cc(Cl)cc(-c2nc(C3CC3)sc2-c2ccnc(NC)n2)c1Cl
• InChI: InChI=1S/C21H22Cl2N4O2S2/c1-3-8-31(28,29)11-13-9-14(22)10-15(17(13)23)18-19(30-20(27-18)12-4-5-12)16-6-7-25-21(24-2)26-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,24,25,26)
• InChIKey: WOYOJEIVGFUALS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?

The IUPAC name of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine (CID 123540011) is 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?

The canonical SMILES for 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine is CCCS(=O)(=O)Cc1cc(Cl)cc(-c2nc(C3CC3)sc2-c2ccnc(NC)n2)c1Cl.

What is the InChIKey of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?

The InChIKey is WOYOJEIVGFUALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S2/c1-3-8-31(28,29)11-13-9-14(22)10-15(17(13)23)18-19(30-20(27-18)12-4-5-12)16-6-7-25-21(24-2)26-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,24,25,26).

What are the key properties of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?

4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine has a molecular weight of 497.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 123540011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123540011 — identifiers, structure, computed properties (public domain)

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