5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione

C8H9BrN2O3 — CID 83866864

IUPAC5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)CCc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C8H9BrN2O3/c1-4(12)2-3-5-6(9)7(13)11-8(14)10-5/h2-3H2,1H3,(H2,10,11,13,14)
InChIKeyBCECTQRRKFECPM-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.35
Rot. Bonds3

About 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione

5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione (PubChem CID 83866864) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione
PubChem CID83866864
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)CCc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C8H9BrN2O3/c1-4(12)2-3-5-6(9)7(13)11-8(14)10-5/h2-3H2,1H3,(H2,10,11,13,14)
InChIKeyBCECTQRRKFECPM-UHFFFAOYSA-N
XLogP0.35
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione (CID 83866864) is 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione is CC(=O)CCc1[nH]c(=O)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is BCECTQRRKFECPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-4(12)2-3-5-6(9)7(13)11-8(14)10-5/h2-3H2,1H3,(H2,10,11,13,14).
What are the key properties of 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione?
5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 261.07 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3-oxobutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 83866864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).