3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C15H20FN5O4 — CID 145471182

IUPAC3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CCC(CO)O2)c(=O)n(CCn2cc(CF)nn2)c1=O
InChIInChI=1S/C15H20FN5O4/c1-10-7-21(13-3-2-12(9-22)25-13)15(24)20(14(10)23)5-4-19-8-11(6-16)17-18-19/h7-8,12-13,22H,2-6,9H2,1H3
InChIKeyQZFAFYAVPYMEHS-UHFFFAOYSA-N
MW353.35 g/mol
LogP-0.25
Rot. Bonds6

About 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 145471182) has the molecular formula C15H20FN5O4 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID145471182
Molecular FormulaC15H20FN5O4
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CCC(CO)O2)c(=O)n(CCn2cc(CF)nn2)c1=O
InChIInChI=1S/C15H20FN5O4/c1-10-7-21(13-3-2-12(9-22)25-13)15(24)20(14(10)23)5-4-19-8-11(6-16)17-18-19/h7-8,12-13,22H,2-6,9H2,1H3
InChIKeyQZFAFYAVPYMEHS-UHFFFAOYSA-N
XLogP-0.25
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91075340
3-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25033490
3-[(4-fluorophenyl)methyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71088808
4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
CID 71088843
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 45137773
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367080
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione
CID 70836376
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[6-(hydroxymethyl)-4-methylmorpholin-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 59283951

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 145471182) is 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CCC(CO)O2)c(=O)n(CCn2cc(CF)nn2)c1=O.
What is the InChIKey of 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QZFAFYAVPYMEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O4/c1-10-7-21(13-3-2-12(9-22)25-13)15(24)20(14(10)23)5-4-19-8-11(6-16)17-18-19/h7-8,12-13,22H,2-6,9H2,1H3.
What are the key properties of 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 353.35 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 145471182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).