methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate

C13H11BrN2O2 — CID 116901222

IUPACmethyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1nccc(-c2ccccc2Br)n1
InChIInChI=1S/C13H11BrN2O2/c1-18-13(17)8-12-15-7-6-11(16-12)9-4-2-3-5-10(9)14/h2-7H,8H2,1H3
InChIKeySTNJAJKLLWPRRO-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.62
Rot. Bonds3

About methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate

methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate (PubChem CID 116901222) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate
PubChem CID116901222
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Namemethyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1nccc(-c2ccccc2Br)n1
InChIInChI=1S/C13H11BrN2O2/c1-18-13(17)8-12-15-7-6-11(16-12)9-4-2-3-5-10(9)14/h2-7H,8H2,1H3
InChIKeySTNJAJKLLWPRRO-UHFFFAOYSA-N
XLogP2.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate (CID 116901222) is methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate is COC(=O)Cc1nccc(-c2ccccc2Br)n1.
What is the InChIKey of methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate?
The InChIKey is STNJAJKLLWPRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-18-13(17)8-12-15-7-6-11(16-12)9-4-2-3-5-10(9)14/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate?
methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate has a molecular weight of 307.15 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate is sourced from PubChem (CID 116901222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).