5-bromo-2-methyl-1H-pyrimidine-4,6-dione

C5H5BrN2O2 — CID 78314301

IUPAC5-bromo-2-methyl-1H-pyrimidine-4,6-dione
SMILESCC1=NC(=O)C(Br)C(=O)N1
InChIInChI=1S/C5H5BrN2O2/c1-2-7-4(9)3(6)5(10)8-2/h3H,1H3,(H,7,8,9,10)
InChIKeyGZEXBFWUWZIMEU-UHFFFAOYSA-N
MW205.01 g/mol
LogP-0.18
Rot. Bonds

About 5-bromo-2-methyl-1H-pyrimidine-4,6-dione

5-bromo-2-methyl-1H-pyrimidine-4,6-dione (PubChem CID 78314301) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is 5-bromo-2-methyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-bromo-2-methyl-1H-pyrimidine-4,6-dione
PubChem CID78314301
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name5-bromo-2-methyl-1H-pyrimidine-4,6-dione
SMILESCC1=NC(=O)C(Br)C(=O)N1
InChIInChI=1S/C5H5BrN2O2/c1-2-7-4(9)3(6)5(10)8-2/h3H,1H3,(H,7,8,9,10)
InChIKeyGZEXBFWUWZIMEU-UHFFFAOYSA-N
XLogP-0.18
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 5-0.18
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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Related Compounds

2-Methyl-4,6-pyrimidinedione
CID 580924
5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile
CID 140602682
(5R)-5-bromo-2-methyl-1H-pyrimidine-4,6-dione
CID 100050561

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-bromo-2-methyl-1H-pyrimidine-4,6-dione (CID 78314301) is 5-bromo-2-methyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-bromo-2-methyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-bromo-2-methyl-1H-pyrimidine-4,6-dione is CC1=NC(=O)C(Br)C(=O)N1.
What is the InChIKey of 5-bromo-2-methyl-1H-pyrimidine-4,6-dione?
The InChIKey is GZEXBFWUWZIMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c1-2-7-4(9)3(6)5(10)8-2/h3H,1H3,(H,7,8,9,10).
What are the key properties of 5-bromo-2-methyl-1H-pyrimidine-4,6-dione?
5-bromo-2-methyl-1H-pyrimidine-4,6-dione has a molecular weight of 205.01 g/mol, XLogP of -0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 78314301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).