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

C10H15BrN2O — CID 43165109

IUPAC1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCCBr)c(=O)n1
InChIInChI=1S/C10H15BrN2O/c1-8-7-9(2)13(10(14)12-8)6-4-3-5-11/h7H,3-6H2,1-2H3
InChIKeyFQGCJMJDBOETSB-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.04
Rot. Bonds4

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

1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 43165109) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one
PubChem CID43165109
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCCBr)c(=O)n1
InChIInChI=1S/C10H15BrN2O/c1-8-7-9(2)13(10(14)12-8)6-4-3-5-11/h7H,3-6H2,1-2H3
InChIKeyFQGCJMJDBOETSB-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one (CID 43165109) is 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCCCBr)c(=O)n1.
What is the InChIKey of 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is FQGCJMJDBOETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-8-7-9(2)13(10(14)12-8)6-4-3-5-11/h7H,3-6H2,1-2H3.
What are the key properties of 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one?
1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 259.15 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 43165109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).