5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one

C11H12BrN3O3 — CID 66310719

IUPAC5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one
SMILESCOCc1cc(Cn2c(C)ncc(Br)c2=O)no1
InChIInChI=1S/C11H12BrN3O3/c1-7-13-4-10(12)11(16)15(7)5-8-3-9(6-17-2)18-14-8/h3-4H,5-6H2,1-2H3
InChIKeyJATXPTARKJAXFT-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.50
Rot. Bonds4

About 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one

5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one (PubChem CID 66310719) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one
PubChem CID66310719
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one
SMILESCOCc1cc(Cn2c(C)ncc(Br)c2=O)no1
InChIInChI=1S/C11H12BrN3O3/c1-7-13-4-10(12)11(16)15(7)5-8-3-9(6-17-2)18-14-8/h3-4H,5-6H2,1-2H3
InChIKeyJATXPTARKJAXFT-UHFFFAOYSA-N
XLogP1.50
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one (CID 66310719) is 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one is COCc1cc(Cn2c(C)ncc(Br)c2=O)no1.
What is the InChIKey of 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one?
The InChIKey is JATXPTARKJAXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-7-13-4-10(12)11(16)15(7)5-8-3-9(6-17-2)18-14-8/h3-4H,5-6H2,1-2H3.
What are the key properties of 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one?
5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one has a molecular weight of 314.14 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).