5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C14H18N2O4 — CID 89212593

IUPAC5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2CC[C@@H](COCCC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O4/c1-3-7-19-9-11-5-6-12(20-11)16-8-10(4-2)13(17)15-14(16)18/h2,8,11-12H,3,5-7,9H2,1H3,(H,15,17,18)/t11-,12+/m0/s1
InChIKeyYOYIIPWHRPJMNA-NWDGAFQWSA-N
MW278.31 g/mol
LogP0.62
Rot. Bonds5

About 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 89212593) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID89212593
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2CC[C@@H](COCCC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O4/c1-3-7-19-9-11-5-6-12(20-11)16-8-10(4-2)13(17)15-14(16)18/h2,8,11-12H,3,5-7,9H2,1H3,(H,15,17,18)/t11-,12+/m0/s1
InChIKeyYOYIIPWHRPJMNA-NWDGAFQWSA-N
XLogP0.62
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propyl hydrogen phosphite
CID 139341090
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide
CID 143047754
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
CID 153342045
CID 153342045
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane
CID 171528851
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 89212593) is 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#Cc1cn([C@H]2CC[C@@H](COCCC)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YOYIIPWHRPJMNA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-7-19-9-11-5-6-12(20-11)16-8-10(4-2)13(17)15-14(16)18/h2,8,11-12H,3,5-7,9H2,1H3,(H,15,17,18)/t11-,12+/m0/s1.
What are the key properties of 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 278.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 89212593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).