5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione

C13H19FN2O4 — CID 67910696

IUPAC5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
SMILESCCCC(O)C1C(CO)CC1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H19FN2O4/c1-2-3-10(18)11-7(6-17)4-9(11)16-5-8(14)12(19)15-13(16)20/h5,7,9-11,17-18H,2-4,6H2,1H3,(H,15,19,20)
InChIKeyJIYJWWLELLNRDP-UHFFFAOYSA-N
MW286.30 g/mol
LogP0.01
Rot. Bonds5

About 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione

5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione (PubChem CID 67910696) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
PubChem CID67910696
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
SMILESCCCC(O)C1C(CO)CC1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H19FN2O4/c1-2-3-10(18)11-7(6-17)4-9(11)16-5-8(14)12(19)15-13(16)20/h5,7,9-11,17-18H,2-4,6H2,1H3,(H,15,19,20)
InChIKeyJIYJWWLELLNRDP-UHFFFAOYSA-N
XLogP0.01
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]-5-methylpyrimidine-2,4-dione
CID 67910694
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 71527739
5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione
CID 102087265
1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
CID 18950462
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 155579064
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
1-[(2R,4S,5S)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212957
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)thiolan-3-yl] pentan-3-yl carbonate
CID 71738574

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione (CID 67910696) is 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione is CCCC(O)C1C(CO)CC1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The InChIKey is JIYJWWLELLNRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-2-3-10(18)11-7(6-17)4-9(11)16-5-8(14)12(19)15-13(16)20/h5,7,9-11,17-18H,2-4,6H2,1H3,(H,15,19,20).
What are the key properties of 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione has a molecular weight of 286.30 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67910696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).