N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C21H26ClF3N6O3 — CID 22379283

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 22379283) has the molecular formula C21H26ClF3N6O3 and a molecular weight of 502.93 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
• PubChem CID: 22379283
• Molecular Formula: C21H26ClF3N6O3
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.17
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
• SMILES: CC(=O)NCCNc1cc(NCCNC(=O)CC(C)(O)C(F)(F)F)nc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C21H26ClF3N6O3/c1-13(32)26-7-8-27-16-11-17(31-19(30-16)14-3-5-15(22)6-4-14)28-9-10-29-18(33)12-20(2,34)21(23,24)25/h3-6,11,34H,7-10,12H2,1-2H3,(H,26,32)(H,29,33)(H2,27,28,30,31)
• InChIKey: IIYXRYTZIFYBEG-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 22379283) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is CC(=O)NCCNc1cc(NCCNC(=O)CC(C)(O)C(F)(F)F)nc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

The InChIKey is IIYXRYTZIFYBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O3/c1-13(32)26-7-8-27-16-11-17(31-19(30-16)14-3-5-15(22)6-4-14)28-9-10-29-18(33)12-20(2,34)21(23,24)25/h3-6,11,34H,7-10,12H2,1-2H3,(H,26,32)(H,29,33)(H2,27,28,30,31).

What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 502.93 g/mol, XLogP of 2.58, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 22379283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).