N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide

C25H27ClN8O2S — CID 22378860

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide (PubChem CID 22378860) has the molecular formula C25H27ClN8O2S and a molecular weight of 539.07 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
• PubChem CID: 22378860
• Molecular Formula: C25H27ClN8O2S
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
• SMILES: CC(=O)NCCNc1cc(NCCNC(=O)CSc2nc3ccccc3[nH]2)nc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C25H27ClN8O2S/c1-16(35)27-10-11-28-21-14-22(34-24(33-21)17-6-8-18(26)9-7-17)29-12-13-30-23(36)15-37-25-31-19-4-2-3-5-20(19)32-25/h2-9,14H,10-13,15H2,1H3,(H,27,35)(H,30,36)(H,31,32)(H2,28,29,33,34)
• InChIKey: CRCMFJADOQDERE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 136.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide (CID 22378860) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide.

What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide is CC(=O)NCCNc1cc(NCCNC(=O)CSc2nc3ccccc3[nH]2)nc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?

The InChIKey is CRCMFJADOQDERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2S/c1-16(35)27-10-11-28-21-14-22(34-24(33-21)17-6-8-18(26)9-7-17)29-12-13-30-23(36)15-37-25-31-19-4-2-3-5-20(19)32-25/h2-9,14H,10-13,15H2,1H3,(H,27,35)(H,30,36)(H,31,32)(H2,28,29,33,34).

What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide has a molecular weight of 539.07 g/mol, XLogP of 3.54, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 22378860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).