methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

C9H11BrN2O3S — CID 114574112

IUPACmethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyAIKGEVNKTQOJMK-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (PubChem CID 114574112) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
PubChem CID114574112
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Namemethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyAIKGEVNKTQOJMK-UHFFFAOYSA-N
XLogP1.43
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354910
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754065
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573937
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573947
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574060
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574092
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574102
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574114

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (CID 114574112) is methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is AIKGEVNKTQOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 307.17 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 114574112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).