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

C20H26ClN4O2S+ — CID 7385621

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

3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium (PubChem CID 7385621) has the molecular formula C20H26ClN4O2S+ and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
• PubChem CID: 7385621
• Molecular Formula: C20H26ClN4O2S+
• Molecular Weight: 421.97 g/mol
• Exact Mass: 421.15
• IUPAC Name: 3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
• SMILES: C[NH+](C)CCCn1c2c(c(SCC(=O)Nc3cccc(Cl)c3)nc1=O)CCC2
• InChI: InChI=1S/C20H25ClN4O2S/c1-24(2)10-5-11-25-17-9-4-8-16(17)19(23-20(25)27)28-13-18(26)22-15-7-3-6-14(21)12-15/h3,6-7,12H,4-5,8-11,13H2,1-2H3,(H,22,26)/p+1
• InChIKey: XCGOUJWMTKZMOX-UHFFFAOYSA-O
• XLogP: 1.65
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.97
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium (CID 7385621) is 3-[4-[2-(3-chloroanilino)-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-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?

The canonical SMILES for 3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium is C[NH+](C)CCCn1c2c(c(SCC(=O)Nc3cccc(Cl)c3)nc1=O)CCC2.

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

The InChIKey is XCGOUJWMTKZMOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25ClN4O2S/c1-24(2)10-5-11-25-17-9-4-8-16(17)19(23-20(25)27)28-13-18(26)22-15-7-3-6-14(21)12-15/h3,6-7,12H,4-5,8-11,13H2,1-2H3,(H,22,26)/p+1.

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

3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium has a molecular weight of 421.97 g/mol, XLogP of 1.65, 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-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7385621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).