5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one

C8H11BrN2O3 — CID 171893065

IUPAC5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
SMILESO=c1ncc(C(O)C(O)CCBr)c[nH]1
InChIInChI=1S/C8H11BrN2O3/c9-2-1-6(12)7(13)5-3-10-8(14)11-4-5/h3-4,6-7,12-13H,1-2H2,(H,10,11,14)
InChIKeyHEXKGZZBXQMDJB-UHFFFAOYSA-N
MW263.09 g/mol
LogP-0.05
Rot. Bonds4

About 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one

5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one (PubChem CID 171893065) has the molecular formula C8H11BrN2O3 and a molecular weight of 263.09 g/mol. Its IUPAC name is 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
PubChem CID171893065
Molecular FormulaC8H11BrN2O3
Molecular Weight263.09 g/mol
Exact Mass262.00
IUPAC Name5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
SMILESO=c1ncc(C(O)C(O)CCBr)c[nH]1
InChIInChI=1S/C8H11BrN2O3/c9-2-1-6(12)7(13)5-3-10-8(14)11-4-5/h3-4,6-7,12-13H,1-2H2,(H,10,11,14)
InChIKeyHEXKGZZBXQMDJB-UHFFFAOYSA-N
XLogP-0.05
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 5-0.05
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-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
CID 171861038
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid
CID 171892466
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione
CID 171891694
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one (CID 171893065) is 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one is O=c1ncc(C(O)C(O)CCBr)c[nH]1.
What is the InChIKey of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one?
The InChIKey is HEXKGZZBXQMDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3/c9-2-1-6(12)7(13)5-3-10-8(14)11-4-5/h3-4,6-7,12-13H,1-2H2,(H,10,11,14).
What are the key properties of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one?
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one has a molecular weight of 263.09 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 171893065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).