5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H11FN2O4 — CID 178033563

IUPAC5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn(C2OC(CO)CC2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H11FN2O4/c1-2-6-4-14(11(17)13-9(6)16)10-8(12)3-7(5-15)18-10/h1,4,7-8,10,15H,3,5H2,(H,13,16,17)
InChIKeyTZGXALZCRUACON-UHFFFAOYSA-N
MW254.22 g/mol
LogP-0.86
Rot. Bonds2

About 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 178033563) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID178033563
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn(C2OC(CO)CC2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H11FN2O4/c1-2-6-4-14(11(17)13-9(6)16)10-8(12)3-7(5-15)18-10/h1,4,7-8,10,15H,3,5H2,(H,13,16,17)
InChIKeyTZGXALZCRUACON-UHFFFAOYSA-N
XLogP-0.86
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-0.86
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

chloromethane;1-[(3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190487
1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 121487067
5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 5270497
5-ethynyl-1-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 18458152
5-ethynyl-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 87523760
lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23695968
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
1-[(2S,3R,5S)-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10685170
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 178033563) is 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#Cc1cn(C2OC(CO)CC2F)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is TZGXALZCRUACON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-2-6-4-14(11(17)13-9(6)16)10-8(12)3-7(5-15)18-10/h1,4,7-8,10,15H,3,5H2,(H,13,16,17).
What are the key properties of 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 254.22 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 178033563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).