1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione

C8H11BrN2O2 — CID 3474051

IUPAC1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCBr
InChIInChI=1S/C8H11BrN2O2/c1-6-5-7(12)10(2)8(13)11(6)4-3-9/h5H,3-4H2,1-2H3
InChIKeyRVDWHTNPQATQTO-UHFFFAOYSA-N
MW247.09 g/mol
LogP0.25
Rot. Bonds2

About 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione

1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 3474051) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione
PubChem CID3474051
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCBr
InChIInChI=1S/C8H11BrN2O2/c1-6-5-7(12)10(2)8(13)11(6)4-3-9/h5H,3-4H2,1-2H3
InChIKeyRVDWHTNPQATQTO-UHFFFAOYSA-N
XLogP0.25
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-Trimethyl-2,4(1H,3H)-pyrimidinedione
CID 26075
N(1),N(3)-Diallyl-6-methyluracil
CID 173882
Uracil, 6-methyl-4-propyl-
CID 165610
1,6-Dimethyl-3-ethyluracil
CID 21627127
Zinc02566466
CID 2783723
1-(6-bromohexyl)-3,6-dimethylpyrimidine-2,4(1H,3H)-dione
CID 3124734
3,6-Dimethyl-1-[5-(diethylamino)pentyl]uracil
CID 3125139
1-(7-bromoheptyl)-3,6-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 3919179
6-methyl-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 250186
1,3-Diethyl-6-methyluracil
CID 12357931
3-Allyl-6-methyluracil
CID 13602047
2,4(1H,3H)-Pyrimidinedione, 6-methyl-3-(1-methylpropyl)-, sodium salt (1:1)
CID 13613053

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione (CID 3474051) is 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCBr.
What is the InChIKey of 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is RVDWHTNPQATQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-6-5-7(12)10(2)8(13)11(6)4-3-9/h5H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione?
1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 247.09 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 3474051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).