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

C20H26FN4O2S+ — CID 7385571

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

2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium (PubChem CID 7385571) has the molecular formula C20H26FN4O2S+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
• PubChem CID: 7385571
• Molecular Formula: C20H26FN4O2S+
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.18
• IUPAC Name: 2-[4-[2-(3-fluoro-4-methylanilino)-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)cc1F
• InChI: InChI=1S/C20H25FN4O2S/c1-13-7-8-14(11-16(13)21)22-18(26)12-28-19-15-5-4-6-17(15)25(20(27)23-19)10-9-24(2)3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,26)/p+1
• InChIKey: PNVHBDPYHNOXIL-UHFFFAOYSA-O
• XLogP: 1.05
• 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	405.52
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium (CID 7385571) is 2-[4-[2-(3-fluoro-4-methylanilino)-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-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[4-[2-(3-fluoro-4-methylanilino)-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)cc1F.

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

The InChIKey is PNVHBDPYHNOXIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25FN4O2S/c1-13-7-8-14(11-16(13)21)22-18(26)12-28-19-15-5-4-6-17(15)25(20(27)23-19)10-9-24(2)3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,26)/p+1.

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

2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium has a molecular weight of 405.52 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7385571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).