2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium

C21H29N4O2S+ — CID 7385490

About 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium

2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium (PubChem CID 7385490) has the molecular formula C21H29N4O2S+ and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
• PubChem CID: 7385490
• Molecular Formula: C21H29N4O2S+
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.20
• IUPAC Name: 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
• SMILES: Cc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+](C)C)c3c2CCC3)c(C)c1
• InChI: InChI=1S/C21H28N4O2S/c1-14-8-9-17(15(2)12-14)22-19(26)13-28-20-16-6-5-7-18(16)25(21(27)23-20)11-10-24(3)4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,22,26)/p+1
• InChIKey: HEHFKPCYUISMEC-UHFFFAOYSA-O
• XLogP: 1.22
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium (CID 7385490) is 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium is Cc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+](C)C)c3c2CCC3)c(C)c1.

What is the InChIKey of 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

The InChIKey is HEHFKPCYUISMEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O2S/c1-14-8-9-17(15(2)12-14)22-19(26)13-28-20-16-6-5-7-18(16)25(21(27)23-20)11-10-24(3)4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,22,26)/p+1.

What are the key properties of 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium has a molecular weight of 401.56 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7385490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).