N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide

C25H29ClN6O2S — CID 22378882

About N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 22378882) has the molecular formula C25H29ClN6O2S and a molecular weight of 513.07 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
• PubChem CID: 22378882
• Molecular Formula: C25H29ClN6O2S
• Molecular Weight: 513.07 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)CSc2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C25H29ClN6O2S/c1-17-23(29-14-12-27-18(2)33)31-25(19-6-4-3-5-7-19)32-24(17)30-15-13-28-22(34)16-35-21-10-8-20(26)9-11-21/h3-11H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32)
• InChIKey: VXOVEJGHIKIKQK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.07
LogP ≤ 5	3.97
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)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 22378882) is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide.

What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)CSc2ccc(Cl)cc2)c1C.

What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?

The InChIKey is VXOVEJGHIKIKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2S/c1-17-23(29-14-12-27-18(2)33)31-25(19-6-4-3-5-7-19)32-24(17)30-15-13-28-22(34)16-35-21-10-8-20(26)9-11-21/h3-11H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32).

What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide?

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 513.07 g/mol, XLogP of 3.97, 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)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 22378882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).