6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine

C13H20BrN3O — CID 114780970

IUPAC6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine
SMILESCc1cc(C)nc(N2CC(CBr)OC(C)(C)C2)n1
InChIInChI=1S/C13H20BrN3O/c1-9-5-10(2)16-12(15-9)17-7-11(6-14)18-13(3,4)8-17/h5,11H,6-8H2,1-4H3
InChIKeyAZJUQWJOJPYIIA-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.47
Rot. Bonds2

About 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine

6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine (PubChem CID 114780970) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine.

Molecular Properties

Compound Name6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine
PubChem CID114780970
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine
SMILESCc1cc(C)nc(N2CC(CBr)OC(C)(C)C2)n1
InChIInChI=1S/C13H20BrN3O/c1-9-5-10(2)16-12(15-9)17-7-11(6-14)18-13(3,4)8-17/h5,11H,6-8H2,1-4H3
InChIKeyAZJUQWJOJPYIIA-UHFFFAOYSA-N
XLogP2.47
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine?
The IUPAC name of 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine (CID 114780970) is 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine.
What is the SMILES notation for 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine?
The canonical SMILES for 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine is Cc1cc(C)nc(N2CC(CBr)OC(C)(C)C2)n1.
What is the InChIKey of 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine?
The InChIKey is AZJUQWJOJPYIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9-5-10(2)16-12(15-9)17-7-11(6-14)18-13(3,4)8-17/h5,11H,6-8H2,1-4H3.
What are the key properties of 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine?
6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine has a molecular weight of 314.23 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylmorpholine is sourced from PubChem (CID 114780970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).