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

C16H18N2O5S — CID 87253932

IUPAC(5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate
SMILESCCc1cc(=O)nc2n1CC(COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C16H18N2O5S/c1-3-12-8-15(19)17-16-18(12)9-13(23-16)10-22-24(20,21)14-6-4-11(2)5-7-14/h4-8,13H,3,9-10H2,1-2H3
InChIKeyJNRLIFFDRDSJJR-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.28
Rot. Bonds5

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

(5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 87253932) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID87253932
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate
SMILESCCc1cc(=O)nc2n1CC(COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C16H18N2O5S/c1-3-12-8-15(19)17-16-18(12)9-13(23-16)10-22-24(20,21)14-6-4-11(2)5-7-14/h4-8,13H,3,9-10H2,1-2H3
InChIKeyJNRLIFFDRDSJJR-UHFFFAOYSA-N
XLogP1.28
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.28
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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Related Compounds

[5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
CID 87253593
[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
CID 87253594
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 68526361
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123626445
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 126495985

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate (CID 87253932) is (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate is CCc1cc(=O)nc2n1CC(COS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is JNRLIFFDRDSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-12-8-15(19)17-16-18(12)9-13(23-16)10-22-24(20,21)14-6-4-11(2)5-7-14/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate?
(5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 350.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87253932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).