ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol

C14H20N2O4 — CID 144654134

IUPACethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol
SMILESC#CC1CC(=C)OC1n1ccc(=O)[nH]c1=O.CC.CO
InChIInChI=1S/C11H10N2O3.C2H6.CH4O/c1-3-8-6-7(2)16-10(8)13-5-4-9(14)12-11(13)15;2*1-2/h1,4-5,8,10H,2,6H2,(H,12,14,15);1-2H3;2H,1H3
InChIKeyKIPQVEBBMVEUDI-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.85
Rot. Bonds1

About ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol

ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol (PubChem CID 144654134) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol.

Molecular Properties

Compound Nameethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol
PubChem CID144654134
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nameethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol
SMILESC#CC1CC(=C)OC1n1ccc(=O)[nH]c1=O.CC.CO
InChIInChI=1S/C11H10N2O3.C2H6.CH4O/c1-3-8-6-7(2)16-10(8)13-5-4-9(14)12-11(13)15;2*1-2/h1,4-5,8,10H,2,6H2,(H,12,14,15);1-2H3;2H,1H3
InChIKeyKIPQVEBBMVEUDI-UHFFFAOYSA-N
XLogP0.85
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R)-3-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 25189339
1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione
CID 15216841
1-[(2R)-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 22855921
1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 90247969
1-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70871082
1-[(2R,3R,4R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10777170
1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487398
1-[(2S,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]pyrimidine-2,4-dione
CID 52916687
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R)-3-methyl-5-methylidene-2H-furan-2-yl]pyrimidine-2,4-dione
CID 135024421
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
ethane;1-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 144654171

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol?
The IUPAC name of ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol (CID 144654134) is ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol.
What is the SMILES notation for ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol?
The canonical SMILES for ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol is C#CC1CC(=C)OC1n1ccc(=O)[nH]c1=O.CC.CO.
What is the InChIKey of ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol?
The InChIKey is KIPQVEBBMVEUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.C2H6.CH4O/c1-3-8-6-7(2)16-10(8)13-5-4-9(14)12-11(13)15;2*1-2/h1,4-5,8,10H,2,6H2,(H,12,14,15);1-2H3;2H,1H3.
What are the key properties of ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol?
ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol has a molecular weight of 280.32 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-ethynyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione;methanol is sourced from PubChem (CID 144654134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).