methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C8H9BrN2O3S — CID 135468684

IUPACmethyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H9BrN2O3S/c1-4-6(9)7(13)11-8(10-4)15-3-5(12)14-2/h3H2,1-2H3,(H,10,11,13)
InChIKeyVSHIUJBPTYIVEP-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.11
Rot. Bonds3

About methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135468684) has the molecular formula C8H9BrN2O3S and a molecular weight of 293.14 g/mol. Its IUPAC name is methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135468684
Molecular FormulaC8H9BrN2O3S
Molecular Weight293.14 g/mol
Exact Mass291.95
IUPAC Namemethyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C8H9BrN2O3S/c1-4-6(9)7(13)11-8(10-4)15-3-5(12)14-2/h3H2,1-2H3,(H,10,11,13)
InChIKeyVSHIUJBPTYIVEP-UHFFFAOYSA-N
XLogP1.11
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.11
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-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135468684) is methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(C)c(Br)c(=O)[nH]1.
What is the InChIKey of methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is VSHIUJBPTYIVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3S/c1-4-6(9)7(13)11-8(10-4)15-3-5(12)14-2/h3H2,1-2H3,(H,10,11,13).
What are the key properties of methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 293.14 g/mol, XLogP of 1.11, 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-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135468684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).