3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione

C9H12N2O5 — CID 57346157

IUPAC3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1C1COCC(CO)O1
InChIInChI=1S/C9H12N2O5/c12-3-6-4-15-5-8(16-6)11-7(13)1-2-10-9(11)14/h1-2,6,8,12H,3-5H2,(H,10,14)
InChIKeyOWPQEYPEHSQODQ-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.56
Rot. Bonds2

About 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione

3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 57346157) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID57346157
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1C1COCC(CO)O1
InChIInChI=1S/C9H12N2O5/c12-3-6-4-15-5-8(16-6)11-7(13)1-2-10-9(11)14/h1-2,6,8,12H,3-5H2,(H,10,14)
InChIKeyOWPQEYPEHSQODQ-UHFFFAOYSA-N
XLogP-1.56
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
3-(oxolan-2-yl)-1H-pyrimidine-2,4-dione
CID 12502126
3-[(2R)-4-hydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-1H-pyrimidine-2,4-dione
CID 169242921
3-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177077743
3-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 174181793
5-fluoro-1-[3-(hydroxymethyl)-1,4-dioxepan-5-yl]pyrimidine-2,4-dione
CID 101097973
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
3-[(6aR,8R,9S,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-1H-pyrimidine-2,4-dione
CID 177125384
3-[(2R,3S,5S)-3-hydroxy-5-[[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 170585198
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 169201537
3-[(2R,3S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)-3-methoxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 176863812

Frequently Asked Questions

What is the IUPAC name of 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione (CID 57346157) is 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione is O=c1cc[nH]c(=O)n1C1COCC(CO)O1.
What is the InChIKey of 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is OWPQEYPEHSQODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c12-3-6-4-15-5-8(16-6)11-7(13)1-2-10-9(11)14/h1-2,6,8,12H,3-5H2,(H,10,14).
What are the key properties of 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione?
3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 228.20 g/mol, XLogP of -1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 57346157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).