[5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate

C17H19FN2O6S — CID 87253629

IUPAC[5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cn3c(COCCF)cc(=O)nc3O2)cc1
InChIInChI=1S/C17H19FN2O6S/c1-12-2-4-15(5-3-12)27(22,23)25-11-14-9-20-13(10-24-7-6-18)8-16(21)19-17(20)26-14/h2-5,8,14H,6-7,9-11H2,1H3
InChIKeySSGAHFKCJGHVCB-UHFFFAOYSA-N
MW398.41 g/mol
LogP1.20
Rot. Bonds8

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

[5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87253629) has the molecular formula C17H19FN2O6S and a molecular weight of 398.41 g/mol. Its IUPAC name is [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87253629
Molecular FormulaC17H19FN2O6S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name[5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cn3c(COCCF)cc(=O)nc3O2)cc1
InChIInChI=1S/C17H19FN2O6S/c1-12-2-4-15(5-3-12)27(22,23)25-11-14-9-20-13(10-24-7-6-18)8-16(21)19-17(20)26-14/h2-5,8,14H,6-7,9-11H2,1H3
InChIKeySSGAHFKCJGHVCB-UHFFFAOYSA-N
XLogP1.20
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (CID 87253629) is [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cn3c(COCCF)cc(=O)nc3O2)cc1.
What is the InChIKey of [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SSGAHFKCJGHVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O6S/c1-12-2-4-15(5-3-12)27(22,23)25-11-14-9-20-13(10-24-7-6-18)8-16(21)19-17(20)26-14/h2-5,8,14H,6-7,9-11H2,1H3.
What are the key properties of [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
[5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 398.41 g/mol, XLogP of 1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoroethoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87253629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).