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

C16H18FN5O3S — CID 133137361

IUPAC2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(c2ncc(F)cn2)C3)n1
InChIInChI=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
InChIKeyJPKDNNPACDLDFC-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.79
Rot. Bonds4

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 Name2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID133137361
Molecular FormulaC16H18FN5O3S
Molecular Weight379.42 g/mol
Exact Mass379.11
IUPAC Name2-(5-fluoropyrimidin-2-yl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(c2ncc(F)cn2)C3)n1
InChIInChI=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
InChIKeyJPKDNNPACDLDFC-UHFFFAOYSA-N
XLogP0.79
TPSA98.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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).