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

C7H9BrN2O3 — CID 80718354

IUPAC5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC(O)CO
InChIInChI=1S/C7H9BrN2O3/c8-6-1-9-4-10(7(6)13)2-5(12)3-11/h1,4-5,11-12H,2-3H2
InChIKeyAEIKAMKQZBQJKS-UHFFFAOYSA-N
MW249.06 g/mol
LogP-0.64
Rot. Bonds3

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

5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one (PubChem CID 80718354) has the molecular formula C7H9BrN2O3 and a molecular weight of 249.06 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one
PubChem CID80718354
Molecular FormulaC7H9BrN2O3
Molecular Weight249.06 g/mol
Exact Mass247.98
IUPAC Name5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC(O)CO
InChIInChI=1S/C7H9BrN2O3/c8-6-1-9-4-10(7(6)13)2-5(12)3-11/h1,4-5,11-12H,2-3H2
InChIKeyAEIKAMKQZBQJKS-UHFFFAOYSA-N
XLogP-0.64
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one (CID 80718354) is 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one is O=c1c(Br)cncn1CC(O)CO.
What is the InChIKey of 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
The InChIKey is AEIKAMKQZBQJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3/c8-6-1-9-4-10(7(6)13)2-5(12)3-11/h1,4-5,11-12H,2-3H2.
What are the key properties of 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one has a molecular weight of 249.06 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dihydroxypropyl)pyrimidin-4-one is sourced from PubChem (CID 80718354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).