4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid

C8H9BrN2O4 — CID 171878730

IUPAC4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid
SMILESO=C(O)CC(O)C(O)c1ncc(Br)cn1
InChIInChI=1S/C8H9BrN2O4/c9-4-2-10-8(11-3-4)7(15)5(12)1-6(13)14/h2-3,5,7,12,15H,1H2,(H,13,14)
InChIKeyZFHHOAMEOPOQHY-UHFFFAOYSA-N
MW277.07 g/mol
LogP0.11
Rot. Bonds4

About 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid

4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid (PubChem CID 171878730) has the molecular formula C8H9BrN2O4 and a molecular weight of 277.07 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid
PubChem CID171878730
Molecular FormulaC8H9BrN2O4
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid
SMILESO=C(O)CC(O)C(O)c1ncc(Br)cn1
InChIInChI=1S/C8H9BrN2O4/c9-4-2-10-8(11-3-4)7(15)5(12)1-6(13)14/h2-3,5,7,12,15H,1H2,(H,13,14)
InChIKeyZFHHOAMEOPOQHY-UHFFFAOYSA-N
XLogP0.11
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877191
1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891272
4-(5-fluoro-2-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171877149
4-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878788
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
1-(5-bromopyrimidin-2-yl)ethane-1,2-diol
CID 130836897
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butanoic acid
CID 171878081
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
4-(2-bromo-6-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878758
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid (CID 171878730) is 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid is O=C(O)CC(O)C(O)c1ncc(Br)cn1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid?
The InChIKey is ZFHHOAMEOPOQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O4/c9-4-2-10-8(11-3-4)7(15)5(12)1-6(13)14/h2-3,5,7,12,15H,1H2,(H,13,14).
What are the key properties of 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid?
4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid has a molecular weight of 277.07 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).