1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one

C11H17BrN2O — CID 65011867

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC(CBr)C(C)C)c1
InChIInChI=1S/C11H17BrN2O/c1-8(2)10(4-12)7-14-6-9(3)5-13-11(14)15/h5-6,8,10H,4,7H2,1-3H3
InChIKeyXMPDWIKIHPUQFC-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.22
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one

1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one (PubChem CID 65011867) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one
PubChem CID65011867
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC(CBr)C(C)C)c1
InChIInChI=1S/C11H17BrN2O/c1-8(2)10(4-12)7-14-6-9(3)5-13-11(14)15/h5-6,8,10H,4,7H2,1-3H3
InChIKeyXMPDWIKIHPUQFC-UHFFFAOYSA-N
XLogP2.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.22
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-(3-Bromopropyl)-5-methylpyrimidin-2-one
CID 63206124
1-(2-Bromoethyl)-5-methylpyrimidin-2-one
CID 63206125
1-(4-Bromobutyl)-5-methylpyrimidin-2-one
CID 63206171
1-(5-Bromopentyl)-5-methylpyrimidin-2-one
CID 64203149
1-[2-(Bromomethyl)butyl]pyrimidin-2-one
CID 64995240
1-[2-(Bromomethyl)butyl]-5-methylpyrimidin-2-one
CID 64995257
1-(3-Bromo-2,2-dimethylpropyl)-5-methylpyrimidin-2-one
CID 64995258
1-(3-Bromo-2-methylpropyl)-5-methylpyrimidin-2-one
CID 64995684
1-[2-(Bromomethyl)-2-ethylbutyl]-5-methylpyrimidin-2-one
CID 64998303
1-[[1-(Bromomethyl)cyclopropyl]methyl]-5-methylpyrimidin-2-one
CID 65008573
1-[2-(Bromomethyl)pentyl]-5-methylpyrimidin-2-one
CID 65010860
1-[2-(Bromomethyl)-3-methylbutyl]pyrimidin-2-one
CID 65012268

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one (CID 65011867) is 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CC(CBr)C(C)C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one?
The InChIKey is XMPDWIKIHPUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-8(2)10(4-12)7-14-6-9(3)5-13-11(14)15/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one?
1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one has a molecular weight of 273.17 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 65011867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).