5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one

C9H13BrN2O3 — CID 66308400

IUPAC5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one
SMILESCOC(Cn1c(C)ncc(Br)c1=O)OC
InChIInChI=1S/C9H13BrN2O3/c1-6-11-4-7(10)9(13)12(6)5-8(14-2)15-3/h4,8H,5H2,1-3H3
InChIKeyUWMBWOAZJPNDLM-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.93
Rot. Bonds4

About 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one

5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one (PubChem CID 66308400) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one
PubChem CID66308400
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one
SMILESCOC(Cn1c(C)ncc(Br)c1=O)OC
InChIInChI=1S/C9H13BrN2O3/c1-6-11-4-7(10)9(13)12(6)5-8(14-2)15-3/h4,8H,5H2,1-3H3
InChIKeyUWMBWOAZJPNDLM-UHFFFAOYSA-N
XLogP0.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one (CID 66308400) is 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one is COC(Cn1c(C)ncc(Br)c1=O)OC.
What is the InChIKey of 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one?
The InChIKey is UWMBWOAZJPNDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-6-11-4-7(10)9(13)12(6)5-8(14-2)15-3/h4,8H,5H2,1-3H3.
What are the key properties of 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one?
5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one has a molecular weight of 277.12 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-dimethoxyethyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).