4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one

C8H10FN3O2S — CID 54543288

IUPAC4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
SMILESCC1OC(n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C8H10FN3O2S/c1-4-14-6(3-15-4)12-2-5(9)7(10)11-8(12)13/h2,4,6H,3H2,1H3,(H2,10,11,13)
InChIKeyKWLYJYIVRWWVMI-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.57
Rot. Bonds1

About 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one

4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one (PubChem CID 54543288) has the molecular formula C8H10FN3O2S and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
PubChem CID54543288
Molecular FormulaC8H10FN3O2S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Name4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
SMILESCC1OC(n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C8H10FN3O2S/c1-4-14-6(3-15-4)12-2-5(9)7(10)11-8(12)13/h2,4,6H,3H2,1H3,(H2,10,11,13)
InChIKeyKWLYJYIVRWWVMI-UHFFFAOYSA-N
XLogP0.57
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 91827990
(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 68943049
[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
CID 19962064
4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 58196202
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965
4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
CID 161321832
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 117058540
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 126843220
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 57365176

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one (CID 54543288) is 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one is CC1OC(n2cc(F)c(N)nc2=O)CS1.
What is the InChIKey of 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one?
The InChIKey is KWLYJYIVRWWVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2S/c1-4-14-6(3-15-4)12-2-5(9)7(10)11-8(12)13/h2,4,6H,3H2,1H3,(H2,10,11,13).
What are the key properties of 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one?
4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one has a molecular weight of 231.25 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one is sourced from PubChem (CID 54543288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).