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

C7H7BrN2O3S — CID 114573947

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc[nH]c(=O)c1Br)C(=O)O
InChIInChI=1S/C7H7BrN2O3S/c1-3(7(12)13)14-6-4(8)5(11)9-2-10-6/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyJWMOBSBNXLIEDX-UHFFFAOYSA-N
MW279.12 g/mol
LogP1.10
Rot. Bonds3

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

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573947) has the molecular formula C7H7BrN2O3S and a molecular weight of 279.12 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573947
Molecular FormulaC7H7BrN2O3S
Molecular Weight279.12 g/mol
Exact Mass277.94
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc[nH]c(=O)c1Br)C(=O)O
InChIInChI=1S/C7H7BrN2O3S/c1-3(7(12)13)14-6-4(8)5(11)9-2-10-6/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyJWMOBSBNXLIEDX-UHFFFAOYSA-N
XLogP1.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 51.10
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
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573937
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573950
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573954
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573955
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573957
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-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574112

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573947) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(Sc1nc[nH]c(=O)c1Br)C(=O)O.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is JWMOBSBNXLIEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3S/c1-3(7(12)13)14-6-4(8)5(11)9-2-10-6/h2-3H,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 279.12 g/mol, XLogP of 1.10, 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]propanoic acid is sourced from PubChem (CID 114573947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).