(4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate

C16H16N2O6 — CID 19797148

IUPAC(4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate
SMILESCCC(=O)c1ccccc1C(=O)OOc1nc(OC)cc(OC)n1
InChIInChI=1S/C16H16N2O6/c1-4-12(19)10-7-5-6-8-11(10)15(20)23-24-16-17-13(21-2)9-14(18-16)22-3/h5-9H,4H2,1-3H3
InChIKeyXHEXHVAQEBRIJF-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.24
Rot. Bonds7

About (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate

(4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate (PubChem CID 19797148) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate
PubChem CID19797148
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate
SMILESCCC(=O)c1ccccc1C(=O)OOc1nc(OC)cc(OC)n1
InChIInChI=1S/C16H16N2O6/c1-4-12(19)10-7-5-6-8-11(10)15(20)23-24-16-17-13(21-2)9-14(18-16)22-3/h5-9H,4H2,1-3H3
InChIKeyXHEXHVAQEBRIJF-UHFFFAOYSA-N
XLogP2.24
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate (CID 19797148) is (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate is CCC(=O)c1ccccc1C(=O)OOc1nc(OC)cc(OC)n1.
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate?
The InChIKey is XHEXHVAQEBRIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-4-12(19)10-7-5-6-8-11(10)15(20)23-24-16-17-13(21-2)9-14(18-16)22-3/h5-9H,4H2,1-3H3.
What are the key properties of (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate?
(4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate has a molecular weight of 332.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxypyrimidin-2-yl) 2-propanoylbenzenecarboperoxoate is sourced from PubChem (CID 19797148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).