1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one

C8H11BrN2O — CID 24689049

IUPAC1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCBr)c(=O)n1
InChIInChI=1S/C8H11BrN2O/c1-6-5-7(2)11(4-3-9)8(12)10-6/h5H,3-4H2,1-2H3
InChIKeyQBORHYVXARNORW-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.26
Rot. Bonds2

About 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one

1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 24689049) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one
PubChem CID24689049
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCBr)c(=O)n1
InChIInChI=1S/C8H11BrN2O/c1-6-5-7(2)11(4-3-9)8(12)10-6/h5H,3-4H2,1-2H3
InChIKeyQBORHYVXARNORW-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4,6-trimethylpyrimidin-2(1H)-one
CID 853977
1-ethyl-4,6-dimethyl-2(1H)-pyrimidinone
CID 1711493
1,2-Dihydro-4,6-dimethyl-1-propyl-pyrimidin-2-one
CID 12795361
1,4,6-Trimethyl-2-pyrimidone hydrochloride
CID 24213361
1-Butyl-4,6-dimethyl-2-oxopyrimidine
CID 175647238
1,3,4,6-Tetramethylpyrimidin-1-ium-2-one
CID 853470
1,3,4,6-Tetramethylpyrimidin-1-ium-2-one chloride
CID 12097241
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-one chloride
CID 12097242
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-one
CID 12097243
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one chloride
CID 12097244
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one
CID 12097245
1-(4-Bromobutyl)-4,6-dimethylpyrimidin-2-one
CID 43165109

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one (CID 24689049) is 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCBr)c(=O)n1.
What is the InChIKey of 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is QBORHYVXARNORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-6-5-7(2)11(4-3-9)8(12)10-6/h5H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one?
1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 231.09 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 24689049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).