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

C10H13FN2O5 — CID 101097973

IUPAC5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CCOCC(CO)O2)cc1F
InChIInChI=1S/C10H13FN2O5/c11-7-3-13(10(16)12-9(7)15)8-1-2-17-5-6(4-14)18-8/h3,6,8,14H,1-2,4-5H2,(H,12,15,16)
InChIKeyBOOBKVAQASANBT-UHFFFAOYSA-N
MW260.22 g/mol
LogP-1.03
Rot. Bonds2

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

5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione (PubChem CID 101097973) has the molecular formula C10H13FN2O5 and a molecular weight of 260.22 g/mol. Its IUPAC name is 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione
PubChem CID101097973
Molecular FormulaC10H13FN2O5
Molecular Weight260.22 g/mol
Exact Mass260.08
IUPAC Name5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CCOCC(CO)O2)cc1F
InChIInChI=1S/C10H13FN2O5/c11-7-3-13(10(16)12-9(7)15)8-1-2-17-5-6(4-14)18-8/h3,6,8,14H,1-2,4-5H2,(H,12,15,16)
InChIKeyBOOBKVAQASANBT-UHFFFAOYSA-N
XLogP-1.03
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
5-fluoro-1-(oxolan-2-yl)(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71434333
5-(1,3-dioxolan-2-yl)-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70925341
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione;methanol
CID 178033550
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propyl hydrogen phosphite
CID 139341090

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione (CID 101097973) is 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CCOCC(CO)O2)cc1F.
What is the InChIKey of 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione?
The InChIKey is BOOBKVAQASANBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O5/c11-7-3-13(10(16)12-9(7)15)8-1-2-17-5-6(4-14)18-8/h3,6,8,14H,1-2,4-5H2,(H,12,15,16).
What are the key properties of 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione?
5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione has a molecular weight of 260.22 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101097973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).