N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide

C26H31ClN6O3 — CID 22353265

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 22353265) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 22353265
• Molecular Formula: C26H31ClN6O3
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCNc2nc(-c3ccc(Cl)cc3)nc(NCCNC(C)=O)c2C)cc1
• InChI: InChI=1S/C26H31ClN6O3/c1-17-24(30-14-12-28-18(2)34)32-26(20-6-8-21(27)9-7-20)33-25(17)31-15-13-29-23(35)16-19-4-10-22(36-3)11-5-19/h4-11H,12-16H2,1-3H3,(H,28,34)(H,29,35)(H2,30,31,32,33)
• InChIKey: WRSDQLFLLSPPTH-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
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)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide (CID 22353265) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCNc2nc(-c3ccc(Cl)cc3)nc(NCCNC(C)=O)c2C)cc1.

What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is WRSDQLFLLSPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-17-24(30-14-12-28-18(2)34)32-26(20-6-8-21(27)9-7-20)33-25(17)31-15-13-29-23(35)16-19-4-10-22(36-3)11-5-19/h4-11H,12-16H2,1-3H3,(H,28,34)(H,29,35)(H2,30,31,32,33).

What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide?

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 511.03 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 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)-5-methylpyrimidin-4-yl]amino]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 22353265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).