1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione

C12H17FN2O4 — CID 126502403

IUPAC1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@@]1(CO)OC(n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1C
InChIInChI=1S/C12H17FN2O4/c1-3-12(6-16)7(2)9(13)10(19-12)15-5-4-8(17)14-11(15)18/h4-5,7,9-10,16H,3,6H2,1-2H3,(H,14,17,18)/t7-,9+,10?,12-/m0/s1
InChIKeyNMYBNPJQGNAMQM-ZSGJPLKDSA-N
MW272.28 g/mol
LogP0.18
Rot. Bonds3

About 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 126502403) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID126502403
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@@]1(CO)OC(n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1C
InChIInChI=1S/C12H17FN2O4/c1-3-12(6-16)7(2)9(13)10(19-12)15-5-4-8(17)14-11(15)18/h4-5,7,9-10,16H,3,6H2,1-2H3,(H,14,17,18)/t7-,9+,10?,12-/m0/s1
InChIKeyNMYBNPJQGNAMQM-ZSGJPLKDSA-N
XLogP0.18
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294310
1-[(2R,3R,4R,5R)-5-ethoxy-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118191352
4-amino-1-[(2R,3S,4R,5S)-5-ethyl-3-fluoro-4-methyl-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one;(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-methyloxolane-2-carbaldehyde;1-[(2R,3S,4R,5R)-5-ethyl-5-ethynyl-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5S)-5-ethyl-3-fluoro-4-methyl-5-propa-1,2-dienyloxolan-2-yl]pyrimidine-2,4-dione
CID 158373177
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
4-amino-1-[(1S,3R,4R,5R)-1-ethyl-4-fluoro-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one;4-amino-1-[(1S,3R,4R,5R)-4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one;[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphanide;[[bis[bis(phosphanyl)phosphanyl]phosphanyl-phosphanidylphosphanyl]-phosphanylphosphanyl]phosphanide;1-[(1S,3R,4R,5R)-1-ethyl-4-fluoro-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 157116296
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 126502403) is 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione is CC[C@@]1(CO)OC(n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1C.
What is the InChIKey of 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NMYBNPJQGNAMQM-ZSGJPLKDSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-3-12(6-16)7(2)9(13)10(19-12)15-5-4-8(17)14-11(15)18/h4-5,7,9-10,16H,3,6H2,1-2H3,(H,14,17,18)/t7-,9+,10?,12-/m0/s1.
What are the key properties of 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 272.28 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 126502403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).