1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one

C13H21BrN2O — CID 65014534

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(CBr)C(C)(C)C)c(=O)n1
InChIInChI=1S/C13H21BrN2O/c1-9-6-10(2)16(12(17)15-9)8-11(7-14)13(3,4)5/h6,11H,7-8H2,1-5H3
InChIKeyDGRYBJMZBBQMMY-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.92
Rot. Bonds3

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one

1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 65014534) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one
PubChem CID65014534
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(CBr)C(C)(C)C)c(=O)n1
InChIInChI=1S/C13H21BrN2O/c1-9-6-10(2)16(12(17)15-9)8-11(7-14)13(3,4)5/h6,11H,7-8H2,1-5H3
InChIKeyDGRYBJMZBBQMMY-UHFFFAOYSA-N
XLogP2.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.92
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-Bromobutyl)-4,6-dimethylpyrimidin-2-one
CID 43165109
1-(3-Bromopropyl)-4,6-dimethylpyrimidin-2-one
CID 43135368
1-(5-Bromopentyl)-4,6-dimethylpyrimidin-2-one
CID 64202738
1-[2-(Bromomethyl)butyl]-4,6-dimethylpyrimidin-2-one
CID 64995176
1-(3-Bromo-2,2-dimethylpropyl)-4,6-dimethylpyrimidin-2-one
CID 64995177
1-(3-Bromo-2-methylpropyl)-4,6-dimethylpyrimidin-2-one
CID 64996304
1-[2-(Bromomethyl)-2-ethylbutyl]-4,6-dimethylpyrimidin-2-one
CID 64998720
1-[[1-(Bromomethyl)cyclopentyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 65001118
1-[2-(Bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one
CID 65006269
1-[[1-(Bromomethyl)cyclobutyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 65007344
1-[[1-(Bromomethyl)cyclopropyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 65008891
1-[2-(Bromomethyl)pentyl]-4,6-dimethylpyrimidin-2-one
CID 65011201

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one (CID 65014534) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(CBr)C(C)(C)C)c(=O)n1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is DGRYBJMZBBQMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-9-6-10(2)16(12(17)15-9)8-11(7-14)13(3,4)5/h6,11H,7-8H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 301.23 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 65014534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).