3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C8H10N2O3S — CID 114573942

IUPAC3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCc1nc(SCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-5-9-6(11)4-7(10-5)14-3-2-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyZGWMTVLYHAJMMO-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.65
Rot. Bonds4

About 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573942) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573942
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCc1nc(SCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-5-9-6(11)4-7(10-5)14-3-2-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyZGWMTVLYHAJMMO-UHFFFAOYSA-N
XLogP0.65
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573942) is 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is Cc1nc(SCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is ZGWMTVLYHAJMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5-9-6(11)4-7(10-5)14-3-2-8(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114573942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).