3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid

C11H15BrN2O4 — CID 135304711

IUPAC3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid
SMILESCCC(C)n1c(=O)[nH]c(CCC(=O)O)c(Br)c1=O
InChIInChI=1S/C11H15BrN2O4/c1-3-6(2)14-10(17)9(12)7(13-11(14)18)4-5-8(15)16/h6H,3-5H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyXQPMLZLCRMZIJF-UHFFFAOYSA-N
MW319.16 g/mol
LogP1.29
Rot. Bonds5

About 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid

3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid (PubChem CID 135304711) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.16 g/mol. Its IUPAC name is 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid
PubChem CID135304711
Molecular FormulaC11H15BrN2O4
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Name3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid
SMILESCCC(C)n1c(=O)[nH]c(CCC(=O)O)c(Br)c1=O
InChIInChI=1S/C11H15BrN2O4/c1-3-6(2)14-10(17)9(12)7(13-11(14)18)4-5-8(15)16/h6H,3-5H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyXQPMLZLCRMZIJF-UHFFFAOYSA-N
XLogP1.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid (CID 135304711) is 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid is CCC(C)n1c(=O)[nH]c(CCC(=O)O)c(Br)c1=O.
What is the InChIKey of 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
The InChIKey is XQPMLZLCRMZIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c1-3-6(2)14-10(17)9(12)7(13-11(14)18)4-5-8(15)16/h6H,3-5H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid has a molecular weight of 319.16 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-butan-2-yl-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid is sourced from PubChem (CID 135304711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).