methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C7H7BrN2O3S — CID 26967464

IUPACmethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C7H7BrN2O3S/c1-13-5(11)3-14-7-9-2-4(8)6(12)10-7/h2H,3H2,1H3,(H,9,10,12)
InChIKeyDJGRHIUDLDQHBX-UHFFFAOYSA-N
MW279.12 g/mol
LogP0.80
Rot. Bonds3

About methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 26967464) has the molecular formula C7H7BrN2O3S and a molecular weight of 279.12 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID26967464
Molecular FormulaC7H7BrN2O3S
Molecular Weight279.12 g/mol
Exact Mass277.94
IUPAC Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C7H7BrN2O3S/c1-13-5(11)3-14-7-9-2-4(8)6(12)10-7/h2H,3H2,1H3,(H,9,10,12)
InChIKeyDJGRHIUDLDQHBX-UHFFFAOYSA-N
XLogP0.80
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 26967464) is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1ncc(Br)c(=O)[nH]1.
What is the InChIKey of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is DJGRHIUDLDQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3S/c1-13-5(11)3-14-7-9-2-4(8)6(12)10-7/h2H,3H2,1H3,(H,9,10,12).
What are the key properties of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 279.12 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 26967464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).