N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H29N9O2S — CID 22379033

About N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 22379033) has the molecular formula C22H29N9O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 22379033
• Molecular Formula: C22H29N9O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)CSc2nncn2C)c1C
• InChI: InChI=1S/C22H29N9O2S/c1-15-19(25-11-9-23-16(2)32)28-21(17-7-5-4-6-8-17)29-20(15)26-12-10-24-18(33)13-34-22-30-27-14-31(22)3/h4-8,14H,9-13H2,1-3H3,(H,23,32)(H,24,33)(H2,25,26,28,29)
• InChIKey: SUWQATBTMHVFME-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 22379033) is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)CSc2nncn2C)c1C.

What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is SUWQATBTMHVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2S/c1-15-19(25-11-9-23-16(2)32)28-21(17-7-5-4-6-8-17)29-20(15)26-12-10-24-18(33)13-34-22-30-27-14-31(22)3/h4-8,14H,9-13H2,1-3H3,(H,23,32)(H,24,33)(H2,25,26,28,29).

What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 1.45, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 22379033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).