4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol

C8H10BrClN2O2 — CID 171891448

IUPAC4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cnc(Cl)nc1
InChIInChI=1S/C8H10BrClN2O2/c9-2-1-6(13)7(14)5-3-11-8(10)12-4-5/h3-4,6-7,13-14H,1-2H2
InChIKeyTXNBWJITMCANRS-UHFFFAOYSA-N
MW281.54 g/mol
LogP1.31
Rot. Bonds4

About 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol

4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol (PubChem CID 171891448) has the molecular formula C8H10BrClN2O2 and a molecular weight of 281.54 g/mol. Its IUPAC name is 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
PubChem CID171891448
Molecular FormulaC8H10BrClN2O2
Molecular Weight281.54 g/mol
Exact Mass279.96
IUPAC Name4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cnc(Cl)nc1
InChIInChI=1S/C8H10BrClN2O2/c9-2-1-6(13)7(14)5-3-11-8(10)12-4-5/h3-4,6-7,13-14H,1-2H2
InChIKeyTXNBWJITMCANRS-UHFFFAOYSA-N
XLogP1.31
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.54
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
3-amino-1-(2-chloropyrimidin-5-yl)propane-1,2-diol
CID 170827505
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
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-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol (CID 171891448) is 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol is OC(CCBr)C(O)c1cnc(Cl)nc1.
What is the InChIKey of 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
The InChIKey is TXNBWJITMCANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O2/c9-2-1-6(13)7(14)5-3-11-8(10)12-4-5/h3-4,6-7,13-14H,1-2H2.
What are the key properties of 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol has a molecular weight of 281.54 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol is sourced from PubChem (CID 171891448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).