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

C6H5BrN2O3S — CID 114573957

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C6H5BrN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyCCDGRKGCXPYQHV-UHFFFAOYSA-N
MW265.09 g/mol
LogP0.71
Rot. Bonds3

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

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573957) has the molecular formula C6H5BrN2O3S and a molecular weight of 265.09 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573957
Molecular FormulaC6H5BrN2O3S
Molecular Weight265.09 g/mol
Exact Mass263.92
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C6H5BrN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyCCDGRKGCXPYQHV-UHFFFAOYSA-N
XLogP0.71
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354910
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
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573964
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573965
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
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574142
5-bromo-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578900
5-bromo-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578930
5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578966
5-bromo-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790935

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573957) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is O=C(O)CSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is CCDGRKGCXPYQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 265.09 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).