(5S)-5-bromo-1H-pyrimidine-4,6-dione

C4H3BrN2O2 — CID 86310273

IUPAC(5S)-5-bromo-1H-pyrimidine-4,6-dione
SMILESO=C1N=CNC(=O)[C@@H]1Br
InChIInChI=1S/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
InChIKeySGJYMNDTJKWWFN-UHFFFAOYSA-N
MW190.98 g/mol
LogP-0.57
Rot. Bonds

About (5S)-5-bromo-1H-pyrimidine-4,6-dione

(5S)-5-bromo-1H-pyrimidine-4,6-dione (PubChem CID 86310273) has the molecular formula C4H3BrN2O2 and a molecular weight of 190.98 g/mol. Its IUPAC name is (5S)-5-bromo-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name(5S)-5-bromo-1H-pyrimidine-4,6-dione
PubChem CID86310273
Molecular FormulaC4H3BrN2O2
Molecular Weight190.98 g/mol
Exact Mass189.94
IUPAC Name(5S)-5-bromo-1H-pyrimidine-4,6-dione
SMILESO=C1N=CNC(=O)[C@@H]1Br
InChIInChI=1S/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
InChIKeySGJYMNDTJKWWFN-UHFFFAOYSA-N
XLogP-0.57
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.98
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-bromo-1H-pyrimidine-4,6-dione?
The IUPAC name of (5S)-5-bromo-1H-pyrimidine-4,6-dione (CID 86310273) is (5S)-5-bromo-1H-pyrimidine-4,6-dione.
What is the SMILES notation for (5S)-5-bromo-1H-pyrimidine-4,6-dione?
The canonical SMILES for (5S)-5-bromo-1H-pyrimidine-4,6-dione is O=C1N=CNC(=O)[C@@H]1Br.
What is the InChIKey of (5S)-5-bromo-1H-pyrimidine-4,6-dione?
The InChIKey is SGJYMNDTJKWWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9).
What are the key properties of (5S)-5-bromo-1H-pyrimidine-4,6-dione?
(5S)-5-bromo-1H-pyrimidine-4,6-dione has a molecular weight of 190.98 g/mol, XLogP of -0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-bromo-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 86310273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).