1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione

C17H22N2O5 — CID 123460580

IUPAC1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC1(OC2(O)CCCC2)CC(CC)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H22N2O5/c1-3-12-11-16(4-2,24-17(22)8-5-6-9-17)14(23-12)19-10-7-13(20)18-15(19)21/h2,7,10,12,14,22H,3,5-6,8-9,11H2,1H3,(H,18,20,21)
InChIKeyIPGKWJWQJXTJBX-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.89
Rot. Bonds4

About 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione

1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 123460580) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID123460580
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC1(OC2(O)CCCC2)CC(CC)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H22N2O5/c1-3-12-11-16(4-2,24-17(22)8-5-6-9-17)14(23-12)19-10-7-13(20)18-15(19)21/h2,7,10,12,14,22H,3,5-6,8-9,11H2,1H3,(H,18,20,21)
InChIKeyIPGKWJWQJXTJBX-UHFFFAOYSA-N
XLogP0.89
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 137401311
1-[(2R,3R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 135134474
1-[3-chloro-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123500574
[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118612374
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
1-[(1S,2S,4R,5R)-4-ethynyl-4-hydroxy-5-(hydroxymethyl)-1-methyl-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
CID 44817483
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857
1-[(2R,3R,5S)-3-fluoro-3-methyl-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118327336
[2-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]-2-oxoethyl]-trihydroxyphosphanium
CID 123529218
diethyl (2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-2,3-dicarboxylate
CID 25062289

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione (CID 123460580) is 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione is C#CC1(OC2(O)CCCC2)CC(CC)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is IPGKWJWQJXTJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-12-11-16(4-2,24-17(22)8-5-6-9-17)14(23-12)19-10-7-13(20)18-15(19)21/h2,7,10,12,14,22H,3,5-6,8-9,11H2,1H3,(H,18,20,21).
What are the key properties of 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 334.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123460580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).