methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate

C11H15BrN2O3 — CID 155658264

IUPACmethyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1nccc(CBr)n1
InChIInChI=1S/C11H15BrN2O3/c1-11(2,9(15)16-3)7-17-10-13-5-4-8(6-12)14-10/h4-5H,6-7H2,1-3H3
InChIKeyNMCAHEOKSAUINA-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.95
Rot. Bonds5

About methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate

methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate (PubChem CID 155658264) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate
PubChem CID155658264
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Namemethyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1nccc(CBr)n1
InChIInChI=1S/C11H15BrN2O3/c1-11(2,9(15)16-3)7-17-10-13-5-4-8(6-12)14-10/h4-5H,6-7H2,1-3H3
InChIKeyNMCAHEOKSAUINA-UHFFFAOYSA-N
XLogP1.95
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate (CID 155658264) is methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1nccc(CBr)n1.
What is the InChIKey of methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
The InChIKey is NMCAHEOKSAUINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-11(2,9(15)16-3)7-17-10-13-5-4-8(6-12)14-10/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate?
methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate has a molecular weight of 303.16 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(bromomethyl)pyrimidin-2-yl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 155658264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).