N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C24H33N5O2S — CID 51369917

About N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 51369917) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 51369917
• Molecular Formula: C24H33N5O2S
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.24
• IUPAC Name: N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCN(CC)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)c(C)c1
• InChI: InChI=1S/C24H33N5O2S/c1-7-28(8-2)18-9-10-19(16(5)11-18)26-21(30)14-32-24-27-20-12-17(6)25-22(20)23(31)29(24)13-15(3)4/h9-12,15,25H,7-8,13-14H2,1-6H3,(H,26,30)
• InChIKey: LZOORPJAPUETGR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 51369917) is N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)c(C)c1.

What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is LZOORPJAPUETGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-7-28(8-2)18-9-10-19(16(5)11-18)26-21(30)14-32-24-27-20-12-17(6)25-22(20)23(31)29(24)13-15(3)4/h9-12,15,25H,7-8,13-14H2,1-6H3,(H,26,30).

What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 455.63 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 51369917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).