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

C12H19BrN2O — CID 65014651

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC(CBr)C(C)(C)C)c1
InChIInChI=1S/C12H19BrN2O/c1-9-6-14-11(16)15(7-9)8-10(5-13)12(2,3)4/h6-7,10H,5,8H2,1-4H3
InChIKeyCLZQJAXNQPSZPM-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.61
Rot. Bonds3

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

1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one (PubChem CID 65014651) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one
PubChem CID65014651
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC(CBr)C(C)(C)C)c1
InChIInChI=1S/C12H19BrN2O/c1-9-6-14-11(16)15(7-9)8-10(5-13)12(2,3)4/h6-7,10H,5,8H2,1-4H3
InChIKeyCLZQJAXNQPSZPM-UHFFFAOYSA-N
XLogP2.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one (CID 65014651) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CC(CBr)C(C)(C)C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one?
The InChIKey is CLZQJAXNQPSZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-9-6-14-11(16)15(7-9)8-10(5-13)12(2,3)4/h6-7,10H,5,8H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyrimidin-2-one has a molecular weight of 287.20 g/mol, XLogP of 2.61, 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]-5-methylpyrimidin-2-one is sourced from PubChem (CID 65014651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).