1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one

C9H13BrN2O3 — CID 71390816

IUPAC1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one
SMILESCCOc1ccn(CC(O)CBr)c(=O)n1
InChIInChI=1S/C9H13BrN2O3/c1-2-15-8-3-4-12(9(14)11-8)6-7(13)5-10/h3-4,7,13H,2,5-6H2,1H3
InChIKeyHVVPFPIVDAWDQZ-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.40
Rot. Bonds5

About 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one

1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one (PubChem CID 71390816) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one
PubChem CID71390816
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one
SMILESCCOc1ccn(CC(O)CBr)c(=O)n1
InChIInChI=1S/C9H13BrN2O3/c1-2-15-8-3-4-12(9(14)11-8)6-7(13)5-10/h3-4,7,13H,2,5-6H2,1H3
InChIKeyHVVPFPIVDAWDQZ-UHFFFAOYSA-N
XLogP0.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one?
The IUPAC name of 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one (CID 71390816) is 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one.
What is the SMILES notation for 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one?
The canonical SMILES for 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one is CCOc1ccn(CC(O)CBr)c(=O)n1.
What is the InChIKey of 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one?
The InChIKey is HVVPFPIVDAWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-2-15-8-3-4-12(9(14)11-8)6-7(13)5-10/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one?
1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one has a molecular weight of 277.12 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxypropyl)-4-ethoxypyrimidin-2-one is sourced from PubChem (CID 71390816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).