1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione

C11H15ClN2O3 — CID 59891166

IUPAC1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(Cl)C1C
InChIInChI=1S/C11H15ClN2O3/c1-3-7-6(2)9(12)10(17-7)14-5-4-8(15)13-11(14)16/h4-7,9-10H,3H2,1-2H3,(H,13,15,16)/t6?,7-,9?,10-/m0/s1
InChIKeyLGPMIMXADYWFGR-QBKPHXBPSA-N
MW258.71 g/mol
LogP1.09
Rot. Bonds2

About 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 59891166) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.71 g/mol. Its IUPAC name is 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID59891166
Molecular FormulaC11H15ClN2O3
Molecular Weight258.71 g/mol
Exact Mass258.08
IUPAC Name1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(Cl)C1C
InChIInChI=1S/C11H15ClN2O3/c1-3-7-6(2)9(12)10(17-7)14-5-4-8(15)13-11(14)16/h4-7,9-10H,3H2,1-2H3,(H,13,15,16)/t6?,7-,9?,10-/m0/s1
InChIKeyLGPMIMXADYWFGR-QBKPHXBPSA-N
XLogP1.09
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 165061315
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177248429
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126578655
1-[(2R,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159487979
ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
1-[(2R,5R)-4,5-diethyloxolan-2-yl]pyrimidine-2,4-dione
CID 58159388
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743
1-[(2R,3S,5R)-3-(aminomethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126550157

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 59891166) is 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione is CC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(Cl)C1C.
What is the InChIKey of 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LGPMIMXADYWFGR-QBKPHXBPSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-3-7-6(2)9(12)10(17-7)14-5-4-8(15)13-11(14)16/h4-7,9-10H,3H2,1-2H3,(H,13,15,16)/t6?,7-,9?,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 258.71 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 59891166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).