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

C9H13BrN2O2 — CID 2783721

IUPAC1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCBr
InChIInChI=1S/C9H13BrN2O2/c1-7-6-8(13)11(2)9(14)12(7)5-3-4-10/h6H,3-5H2,1-2H3
InChIKeyZJJBHWMEVVAJSC-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.64
Rot. Bonds3

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

1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 2783721) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione
PubChem CID2783721
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCBr
InChIInChI=1S/C9H13BrN2O2/c1-7-6-8(13)11(2)9(14)12(7)5-3-4-10/h6H,3-5H2,1-2H3
InChIKeyZJJBHWMEVVAJSC-UHFFFAOYSA-N
XLogP0.64
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione (CID 2783721) is 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is ZJJBHWMEVVAJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-7-6-8(13)11(2)9(14)12(7)5-3-4-10/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione?
1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 261.12 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2783721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).