methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate

C7H7BrN2O3 — CID 66310172

IUPACmethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C7H7BrN2O3/c1-13-6(11)3-10-4-9-2-5(8)7(10)12/h2,4H,3H2,1H3
InChIKeyBPKFBZAZTWXDSD-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.18
Rot. Bonds2

About methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate

methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (PubChem CID 66310172) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
PubChem CID66310172
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Namemethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C7H7BrN2O3/c1-13-6(11)3-10-4-9-2-5(8)7(10)12/h2,4H,3H2,1H3
InChIKeyBPKFBZAZTWXDSD-UHFFFAOYSA-N
XLogP0.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (CID 66310172) is methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate is COC(=O)Cn1cncc(Br)c1=O.
What is the InChIKey of methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The InChIKey is BPKFBZAZTWXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-13-6(11)3-10-4-9-2-5(8)7(10)12/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate has a molecular weight of 247.05 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66310172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).