3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium

C22H31N4O2S+ — CID 7385666

About 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium

3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium (PubChem CID 7385666) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
• PubChem CID: 7385666
• Molecular Formula: C22H31N4O2S+
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.22
• IUPAC Name: 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
• SMILES: Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCC3)c1
• InChI: InChI=1S/C22H30N4O2S/c1-15-11-16(2)13-17(12-15)23-20(27)14-29-21-18-7-5-8-19(18)26(22(28)24-21)10-6-9-25(3)4/h11-13H,5-10,14H2,1-4H3,(H,23,27)/p+1
• InChIKey: RHJMHVGNGZVGKJ-UHFFFAOYSA-O
• XLogP: 1.61
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?

The IUPAC name of 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium (CID 7385666) is 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium.

What is the SMILES notation for 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?

The canonical SMILES for 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium is Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCC3)c1.

What is the InChIKey of 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?

The InChIKey is RHJMHVGNGZVGKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O2S/c1-15-11-16(2)13-17(12-15)23-20(27)14-29-21-18-7-5-8-19(18)26(22(28)24-21)10-6-9-25(3)4/h11-13H,5-10,14H2,1-4H3,(H,23,27)/p+1.

What are the key properties of 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?

3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium has a molecular weight of 415.58 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7385666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).