[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone

C16H19N5O4S — CID 131658277

About [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone

[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 131658277) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone
• PubChem CID: 131658277
• Molecular Formula: C16H19N5O4S
• Molecular Weight: 377.43 g/mol
• Exact Mass: 377.12
• IUPAC Name: [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone
• SMILES: Cn1nccc1C(=O)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O
• InChI: InChI=1S/C16H19N5O4S/c1-20-13(3-7-19-20)14(22)21-10-16(11-21)12(4-8-26(16,23)24)9-25-15-17-5-2-6-18-15/h2-3,5-7,12H,4,8-11H2,1H3
• InChIKey: IQBGRCKSWXXNSX-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 107.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.43
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone?

The IUPAC name of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone (CID 131658277) is [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone.

What is the SMILES notation for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone?

The canonical SMILES for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O.

What is the InChIKey of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone?

The InChIKey is IQBGRCKSWXXNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-20-13(3-7-19-20)14(22)21-10-16(11-21)12(4-8-26(16,23)24)9-25-15-17-5-2-6-18-15/h2-3,5-7,12H,4,8-11H2,1H3.

What are the key properties of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone?

[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 377.43 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 131658277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).