3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid

C10H13BrN2O3 — CID 79629480

IUPAC3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
SMILESCc1ncn(CC(C)(C)C(=O)O)c(=O)c1Br
InChIInChI=1S/C10H13BrN2O3/c1-6-7(11)8(14)13(5-12-6)4-10(2,3)9(15)16/h5H,4H2,1-3H3,(H,15,16)
InChIKeyASVVCGXJSASEEG-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.43
Rot. Bonds3

About 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid

3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 79629480) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
PubChem CID79629480
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
SMILESCc1ncn(CC(C)(C)C(=O)O)c(=O)c1Br
InChIInChI=1S/C10H13BrN2O3/c1-6-7(11)8(14)13(5-12-6)4-10(2,3)9(15)16/h5H,4H2,1-3H3,(H,15,16)
InChIKeyASVVCGXJSASEEG-UHFFFAOYSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid (CID 79629480) is 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid is Cc1ncn(CC(C)(C)C(=O)O)c(=O)c1Br.
What is the InChIKey of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ASVVCGXJSASEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-6-7(11)8(14)13(5-12-6)4-10(2,3)9(15)16/h5H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid?
3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 289.13 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).