2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C16H18FN5O3S — CID 133137361

About 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 133137361) has the molecular formula C16H18FN5O3S and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

• Compound Name: 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
• PubChem CID: 133137361
• Molecular Formula: C16H18FN5O3S
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.11
• IUPAC Name: 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
• SMILES: Cc1ccnc(OCC2CCS(=O)(=O)C23CN(c2ncc(F)cn2)C3)n1
• InChI: InChI=1S/C16H18FN5O3S/c1-11-2-4-18-15(21-11)25-8-12-3-5-26(23,24)16(12)9-22(10-16)14-19-6-13(17)7-20-14/h2,4,6-7,12H,3,5,8-10H2,1H3
• InChIKey: JPKDNNPACDLDFC-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 98.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 133137361) is 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is Cc1ccnc(OCC2CCS(=O)(=O)C23CN(c2ncc(F)cn2)C3)n1.

What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The InChIKey is JPKDNNPACDLDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3S/c1-11-2-4-18-15(21-11)25-8-12-3-5-26(23,24)16(12)9-22(10-16)14-19-6-13(17)7-20-14/h2,4,6-7,12H,3,5,8-10H2,1H3.

What are the key properties of 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 379.42 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 133137361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).