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

C7H7BrN2O4 — CID 83866858

IUPAC3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C7H7BrN2O4/c8-5-3(1-2-4(11)12)9-7(14)10-6(5)13/h1-2H2,(H,11,12)(H2,9,10,13,14)
InChIKeyPETVKCVXSXTSCN-UHFFFAOYSA-N
MW263.05 g/mol
LogP-0.16
Rot. Bonds3

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

3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid (PubChem CID 83866858) has the molecular formula C7H7BrN2O4 and a molecular weight of 263.05 g/mol. Its IUPAC name is 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid
PubChem CID83866858
Molecular FormulaC7H7BrN2O4
Molecular Weight263.05 g/mol
Exact Mass261.96
IUPAC Name3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C7H7BrN2O4/c8-5-3(1-2-4(11)12)9-7(14)10-6(5)13/h1-2H2,(H,11,12)(H2,9,10,13,14)
InChIKeyPETVKCVXSXTSCN-UHFFFAOYSA-N
XLogP-0.16
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.05
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid (CID 83866858) is 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid is O=C(O)CCc1[nH]c(=O)[nH]c(=O)c1Br.
What is the InChIKey of 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
The InChIKey is PETVKCVXSXTSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O4/c8-5-3(1-2-4(11)12)9-7(14)10-6(5)13/h1-2H2,(H,11,12)(H2,9,10,13,14).
What are the key properties of 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid?
3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid has a molecular weight of 263.05 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)propanoic acid is sourced from PubChem (CID 83866858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).