[5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate

C16H17FN2O5S — CID 87253595

IUPAC[5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)OCC2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C16H17FN2O5S/c1-11-2-4-12(5-3-11)10-25(21,22)23-9-14-8-19-13(7-17)6-15(20)18-16(19)24-14/h2-6,14H,7-10H2,1H3
InChIKeyJGRGXKHGMDKKLR-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.33
Rot. Bonds6

About [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate

[5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate (PubChem CID 87253595) has the molecular formula C16H17FN2O5S and a molecular weight of 368.39 g/mol. Its IUPAC name is [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate.

Molecular Properties

Compound Name[5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
PubChem CID87253595
Molecular FormulaC16H17FN2O5S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC Name[5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)OCC2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C16H17FN2O5S/c1-11-2-4-12(5-3-11)10-25(21,22)23-9-14-8-19-13(7-17)6-15(20)18-16(19)24-14/h2-6,14H,7-10H2,1H3
InChIKeyJGRGXKHGMDKKLR-UHFFFAOYSA-N
XLogP1.33
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate?
The IUPAC name of [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate (CID 87253595) is [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate.
What is the SMILES notation for [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate?
The canonical SMILES for [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate is Cc1ccc(CS(=O)(=O)OCC2Cn3c(CF)cc(=O)nc3O2)cc1.
What is the InChIKey of [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate?
The InChIKey is JGRGXKHGMDKKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S/c1-11-2-4-12(5-3-11)10-25(21,22)23-9-14-8-19-13(7-17)6-15(20)18-16(19)24-14/h2-6,14H,7-10H2,1H3.
What are the key properties of [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate?
[5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate has a molecular weight of 368.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate is sourced from PubChem (CID 87253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).