5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one

C7H9BrN2O3 — CID 171861038

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
SMILESO=c1ncc(C(O)C(O)CBr)c[nH]1
InChIInChI=1S/C7H9BrN2O3/c8-1-5(11)6(12)4-2-9-7(13)10-3-4/h2-3,5-6,11-12H,1H2,(H,9,10,13)
InChIKeyWCNKXLYDMUKSJP-UHFFFAOYSA-N
MW249.06 g/mol
LogP-0.44
Rot. Bonds3

About 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one

5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one (PubChem CID 171861038) has the molecular formula C7H9BrN2O3 and a molecular weight of 249.06 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
PubChem CID171861038
Molecular FormulaC7H9BrN2O3
Molecular Weight249.06 g/mol
Exact Mass247.98
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
SMILESO=c1ncc(C(O)C(O)CBr)c[nH]1
InChIInChI=1S/C7H9BrN2O3/c8-1-5(11)6(12)4-2-9-7(13)10-3-4/h2-3,5-6,11-12H,1H2,(H,9,10,13)
InChIKeyWCNKXLYDMUKSJP-UHFFFAOYSA-N
XLogP-0.44
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
CID 171859671
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol
CID 171859982
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 171859635
5-(hydroxymethyl)-1H-pyrimidin-2-one
CID 45080272
3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol
CID 171860732
methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 171860646
3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
CID 171860909
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 171859372

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one (CID 171861038) is 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one is O=c1ncc(C(O)C(O)CBr)c[nH]1.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one?
The InChIKey is WCNKXLYDMUKSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3/c8-1-5(11)6(12)4-2-9-7(13)10-3-4/h2-3,5-6,11-12H,1H2,(H,9,10,13).
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one?
5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one has a molecular weight of 249.06 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 171861038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).