2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid

C9H9BrN2O5 — CID 146521317

IUPAC2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid
SMILESCC(C=O)n1c(=O)c(Br)cn(CC(=O)O)c1=O
InChIInChI=1S/C9H9BrN2O5/c1-5(4-13)12-8(16)6(10)2-11(9(12)17)3-7(14)15/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyIIBOHTIGOGHVNW-UHFFFAOYSA-N
MW305.08 g/mol
LogP-0.38
Rot. Bonds4

About 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid

2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid (PubChem CID 146521317) has the molecular formula C9H9BrN2O5 and a molecular weight of 305.08 g/mol. Its IUPAC name is 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid
PubChem CID146521317
Molecular FormulaC9H9BrN2O5
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Name2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid
SMILESCC(C=O)n1c(=O)c(Br)cn(CC(=O)O)c1=O
InChIInChI=1S/C9H9BrN2O5/c1-5(4-13)12-8(16)6(10)2-11(9(12)17)3-7(14)15/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyIIBOHTIGOGHVNW-UHFFFAOYSA-N
XLogP-0.38
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid (CID 146521317) is 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid is CC(C=O)n1c(=O)c(Br)cn(CC(=O)O)c1=O.
What is the InChIKey of 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid?
The InChIKey is IIBOHTIGOGHVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O5/c1-5(4-13)12-8(16)6(10)2-11(9(12)17)3-7(14)15/h2,4-5H,3H2,1H3,(H,14,15).
What are the key properties of 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid?
2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid has a molecular weight of 305.08 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 146521317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).