5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione

C7H9BrN2O2 — CID 21122718

IUPAC5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1C(C)Br
InChIInChI=1S/C7H9BrN2O2/c1-3(8)5-4(2)9-7(12)10-6(5)11/h3H,1-2H3,(H2,9,10,11,12)
InChIKeyHAOPQIWOUFIBSI-UHFFFAOYSA-N
MW233.06 g/mol
LogP0.83
Rot. Bonds1

About 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione

5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 21122718) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID21122718
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1C(C)Br
InChIInChI=1S/C7H9BrN2O2/c1-3(8)5-4(2)9-7(12)10-6(5)11/h3H,1-2H3,(H2,9,10,11,12)
InChIKeyHAOPQIWOUFIBSI-UHFFFAOYSA-N
XLogP0.83
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione (CID 21122718) is 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1C(C)Br.
What is the InChIKey of 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is HAOPQIWOUFIBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-3(8)5-4(2)9-7(12)10-6(5)11/h3H,1-2H3,(H2,9,10,11,12).
What are the key properties of 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione?
5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 233.06 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 21122718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).