3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid

C9H11BrN2O3 — CID 79629382

IUPAC3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H11BrN2O3/c1-9(2,8(14)15)4-12-5-11-3-6(10)7(12)13/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyVPJHGQIWZZGRRU-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.12
Rot. Bonds3

About 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid

3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 79629382) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
PubChem CID79629382
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H11BrN2O3/c1-9(2,8(14)15)4-12-5-11-3-6(10)7(12)13/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyVPJHGQIWZZGRRU-UHFFFAOYSA-N
XLogP1.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid (CID 79629382) is 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid is CC(C)(Cn1cncc(Br)c1=O)C(=O)O.
What is the InChIKey of 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is VPJHGQIWZZGRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-9(2,8(14)15)4-12-5-11-3-6(10)7(12)13/h3,5H,4H2,1-2H3,(H,14,15).
What are the key properties of 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 275.10 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).