1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione

C14H23BrN2O2 — CID 2063415

IUPAC1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCCCCBr
InChIInChI=1S/C14H23BrN2O2/c1-12-11-13(18)16(2)14(19)17(12)10-8-6-4-3-5-7-9-15/h11H,3-10H2,1-2H3
InChIKeyXNFFMGKTEYEWOJ-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.59
Rot. Bonds8

About 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione

1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 2063415) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione
PubChem CID2063415
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCCCCBr
InChIInChI=1S/C14H23BrN2O2/c1-12-11-13(18)16(2)14(19)17(12)10-8-6-4-3-5-7-9-15/h11H,3-10H2,1-2H3
InChIKeyXNFFMGKTEYEWOJ-UHFFFAOYSA-N
XLogP2.59
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione (CID 2063415) is 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCCCCCBr.
What is the InChIKey of 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is XNFFMGKTEYEWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-12-11-13(18)16(2)14(19)17(12)10-8-6-4-3-5-7-9-15/h11H,3-10H2,1-2H3.
What are the key properties of 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione?
1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 331.25 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2063415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).