[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate

C14H16FN5O3 — CID 143241475

IUPAC[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cc(C)c(-n3cncn3)nc2=O)C1F
InChIInChI=1S/C14H16FN5O3/c1-8-4-19(11-3-10(12(11)15)5-23-9(2)21)14(22)18-13(8)20-7-16-6-17-20/h4,6-7,10-12H,3,5H2,1-2H3/t10-,11-,12?/m1/s1
InChIKeyOBYKTSIGCYWKON-XFKKCKKNSA-N
MW321.31 g/mol
LogP0.59
Rot. Bonds4

About [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate

[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate (PubChem CID 143241475) has the molecular formula C14H16FN5O3 and a molecular weight of 321.31 g/mol. Its IUPAC name is [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate
PubChem CID143241475
Molecular FormulaC14H16FN5O3
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cc(C)c(-n3cncn3)nc2=O)C1F
InChIInChI=1S/C14H16FN5O3/c1-8-4-19(11-3-10(12(11)15)5-23-9(2)21)14(22)18-13(8)20-7-16-6-17-20/h4,6-7,10-12H,3,5H2,1-2H3/t10-,11-,12?/m1/s1
InChIKeyOBYKTSIGCYWKON-XFKKCKKNSA-N
XLogP0.59
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate
CID 66795595
1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 512333
[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate
CID 91550967
[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 100911055
[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 10667051
[(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 90231010
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 140877194
[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 164882200
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 59968629
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 6451092

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate?
The IUPAC name of [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate (CID 143241475) is [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate.
What is the SMILES notation for [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate?
The canonical SMILES for [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](n2cc(C)c(-n3cncn3)nc2=O)C1F.
What is the InChIKey of [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate?
The InChIKey is OBYKTSIGCYWKON-XFKKCKKNSA-N. The full InChI is InChI=1S/C14H16FN5O3/c1-8-4-19(11-3-10(12(11)15)5-23-9(2)21)14(22)18-13(8)20-7-16-6-17-20/h4,6-7,10-12H,3,5H2,1-2H3/t10-,11-,12?/m1/s1.
What are the key properties of [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate?
[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate has a molecular weight of 321.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate is sourced from PubChem (CID 143241475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).