1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C12H17ClN2O4 — CID 126759274

IUPAC1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C12H17ClN2O4/c1-3-12(4-2)9(17)8(13)10(19-12)15-6-5-7(16)14-11(15)18/h5-6,8-10,17H,3-4H2,1-2H3,(H,14,16,18)/t8-,9+,10-/m1/s1
InChIKeyHCCQSVYBTRBQDV-KXUCPTDWSA-N
MW288.73 g/mol
LogP0.59
Rot. Bonds3

About 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 126759274) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID126759274
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C12H17ClN2O4/c1-3-12(4-2)9(17)8(13)10(19-12)15-6-5-7(16)14-11(15)18/h5-6,8-10,17H,3-4H2,1-2H3,(H,14,16,18)/t8-,9+,10-/m1/s1
InChIKeyHCCQSVYBTRBQDV-KXUCPTDWSA-N
XLogP0.59
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
dipotassium;1-[(2R,3R,4R)-3-chloro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;bis(1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione);1-[(2R,3R,4R,5R)-3-chloro-5-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydride;methanol;oxido formate
CID 157063189
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde
CID 126759252
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174100775
1-[(3aS,6R,6aR)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 102238466
1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 59891166
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159954430
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 126759274) is 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is HCCQSVYBTRBQDV-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-3-12(4-2)9(17)8(13)10(19-12)15-6-5-7(16)14-11(15)18/h5-6,8-10,17H,3-4H2,1-2H3,(H,14,16,18)/t8-,9+,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 288.73 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 126759274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).