1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione

C13H18N2O4 — CID 174347825

IUPAC1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C1CCC(n2cc(C)c(=O)[nH]c2=O)OC(CO)C1
InChIInChI=1S/C13H18N2O4/c1-8-3-4-11(19-10(5-8)7-16)15-6-9(2)12(17)14-13(15)18/h6,10-11,16H,1,3-5,7H2,2H3,(H,14,17,18)
InChIKeyUDTDOSBVOINMIX-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.46
Rot. Bonds2

About 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione

1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174347825) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID174347825
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C1CCC(n2cc(C)c(=O)[nH]c2=O)OC(CO)C1
InChIInChI=1S/C13H18N2O4/c1-8-3-4-11(19-10(5-8)7-16)15-6-9(2)12(17)14-13(15)18/h6,10-11,16H,1,3-5,7H2,2H3,(H,14,17,18)
InChIKeyUDTDOSBVOINMIX-UHFFFAOYSA-N
XLogP0.46
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2H-triazole
CID 67930071
1-[(6S)-6-(hydroxymethyl)morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 167109570
1-[(2R,5S)-5-(hydroxymethyl)-3-oxooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57228598
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(5S)-5-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71028658
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854

Frequently Asked Questions

What is the IUPAC name of 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174347825) is 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione is C=C1CCC(n2cc(C)c(=O)[nH]c2=O)OC(CO)C1.
What is the InChIKey of 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UDTDOSBVOINMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-3-4-11(19-10(5-8)7-16)15-6-9(2)12(17)14-13(15)18/h6,10-11,16H,1,3-5,7H2,2H3,(H,14,17,18).
What are the key properties of 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 266.30 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(hydroxymethyl)-5-methylideneoxepan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174347825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).