1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

C13H17N3O5 — CID 89215820

IUPAC1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#CCN1CC(COO)OC(n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H17N3O5/c1-3-4-15-6-10(8-20-19)21-11(7-15)16-5-9(2)12(17)14-13(16)18/h1,5,10-11,19H,4,6-8H2,2H3,(H,14,17,18)
InChIKeyLUEONFNLPHTASG-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.83
Rot. Bonds4

About 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 89215820) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID89215820
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#CCN1CC(COO)OC(n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H17N3O5/c1-3-4-15-6-10(8-20-19)21-11(7-15)16-5-9(2)12(17)14-13(16)18/h1,5,10-11,19H,4,6-8H2,2H3,(H,14,17,18)
InChIKeyLUEONFNLPHTASG-UHFFFAOYSA-N
XLogP-0.83
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 89215820) is 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is C#CCN1CC(COO)OC(n2cc(C)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LUEONFNLPHTASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-4-15-6-10(8-20-19)21-11(7-15)16-5-9(2)12(17)14-13(16)18/h1,5,10-11,19H,4,6-8H2,2H3,(H,14,17,18).
What are the key properties of 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 295.30 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroperoxymethyl)-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 89215820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).