[5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate

C16H20N2O5 — CID 164881966

IUPAC[5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC#CC1(n2cc(C)c(=O)[nH]c2=O)CCC(COC(=O)C(C)C)O1
InChIInChI=1S/C16H20N2O5/c1-5-16(18-8-11(4)13(19)17-15(18)21)7-6-12(23-16)9-22-14(20)10(2)3/h1,8,10,12H,6-7,9H2,2-4H3,(H,17,19,21)
InChIKeyUDRSRUHICNWKCU-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.51
Rot. Bonds4

About [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate

[5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 164881966) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID164881966
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name[5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC#CC1(n2cc(C)c(=O)[nH]c2=O)CCC(COC(=O)C(C)C)O1
InChIInChI=1S/C16H20N2O5/c1-5-16(18-8-11(4)13(19)17-15(18)21)7-6-12(23-16)9-22-14(20)10(2)3/h1,8,10,12H,6-7,9H2,2-4H3,(H,17,19,21)
InChIKeyUDRSRUHICNWKCU-UHFFFAOYSA-N
XLogP0.51
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
1-[(2S,5S)-2-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175251371
(2S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 68950724
1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87305898
1-[(2S,5S)-5-(hydroxymethyl)-2-phenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68866088
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 23276080
1-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 138485351
diethyl (3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidine-3,5-dicarboxylate
CID 13008900
[(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 151827045

Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate (CID 164881966) is [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate is C#CC1(n2cc(C)c(=O)[nH]c2=O)CCC(COC(=O)C(C)C)O1.
What is the InChIKey of [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is UDRSRUHICNWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-5-16(18-8-11(4)13(19)17-15(18)21)7-6-12(23-16)9-22-14(20)10(2)3/h1,8,10,12H,6-7,9H2,2-4H3,(H,17,19,21).
What are the key properties of [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate?
[5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 320.35 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 164881966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).