methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate

C13H9BrClFN2O2 — CID 169021778

IUPACmethyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)c1nc(Cl)ncc1Br
InChIInChI=1S/C13H9BrClFN2O2/c1-20-12(19)10(7-2-4-8(16)5-3-7)11-9(14)6-17-13(15)18-11/h2-6,10H,1H3
InChIKeyGFOPGMUJTULHAL-UHFFFAOYSA-N
MW359.58 g/mol
LogP3.34
Rot. Bonds3

About methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate

methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate (PubChem CID 169021778) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate
PubChem CID169021778
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Namemethyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)c1nc(Cl)ncc1Br
InChIInChI=1S/C13H9BrClFN2O2/c1-20-12(19)10(7-2-4-8(16)5-3-7)11-9(14)6-17-13(15)18-11/h2-6,10H,1H3
InChIKeyGFOPGMUJTULHAL-UHFFFAOYSA-N
XLogP3.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl 2-(3-bromo-4-chlorophenyl)-2-(4-fluoroanilino)acetate
CID 83233258
methyl 2-(4-chlorophenyl)-2-(5-methyl-1,3-oxazol-4-yl)acetate
CID 70413530
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504
methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate
CID 139536253
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 2-cyclopropyl-2-(4-fluorophenyl)acetate
CID 82077609
2-(5-bromo-2-chloropyrimidin-4-yl)oxybenzamide
CID 79076427
methyl 2-bromo-3-[(5-fluoropyridine-2-carbonyl)amino]propanoate
CID 103492499
5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
CID 58110763
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate (CID 169021778) is methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate is COC(=O)C(c1ccc(F)cc1)c1nc(Cl)ncc1Br.
What is the InChIKey of methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate?
The InChIKey is GFOPGMUJTULHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c1-20-12(19)10(7-2-4-8(16)5-3-7)11-9(14)6-17-13(15)18-11/h2-6,10H,1H3.
What are the key properties of methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate?
methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate has a molecular weight of 359.58 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 169021778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).