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

C8H11BrN2O3 — CID 66308079

IUPAC5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one
SMILESCOC(Cn1cncc(Br)c1=O)OC
InChIInChI=1S/C8H11BrN2O3/c1-13-7(14-2)4-11-5-10-3-6(9)8(11)12/h3,5,7H,4H2,1-2H3
InChIKeyYWQBRMSWJKSMOL-UHFFFAOYSA-N
MW263.09 g/mol
LogP0.62
Rot. Bonds4

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

5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one (PubChem CID 66308079) has the molecular formula C8H11BrN2O3 and a molecular weight of 263.09 g/mol. Its IUPAC name is 5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one
PubChem CID66308079
Molecular FormulaC8H11BrN2O3
Molecular Weight263.09 g/mol
Exact Mass262.00
IUPAC Name5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one
SMILESCOC(Cn1cncc(Br)c1=O)OC
InChIInChI=1S/C8H11BrN2O3/c1-13-7(14-2)4-11-5-10-3-6(9)8(11)12/h3,5,7H,4H2,1-2H3
InChIKeyYWQBRMSWJKSMOL-UHFFFAOYSA-N
XLogP0.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 50.62
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)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one (CID 66308079) is 5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one is COC(Cn1cncc(Br)c1=O)OC.
What is the InChIKey of 5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one?
The InChIKey is YWQBRMSWJKSMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3/c1-13-7(14-2)4-11-5-10-3-6(9)8(11)12/h3,5,7H,4H2,1-2H3.
What are the key properties of 5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one?
5-bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one has a molecular weight of 263.09 g/mol, XLogP of 0.62, 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)pyrimidin-4-one is sourced from PubChem (CID 66308079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).