2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

C14H14N2O3S — CID 135420555

IUPAC2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-2-11(13(18)19)20-14-15-10(8-12(17)16-14)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyZQGHKROKTTUQHF-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.39
Rot. Bonds5

About 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (PubChem CID 135420555) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
PubChem CID135420555
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-2-11(13(18)19)20-14-15-10(8-12(17)16-14)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyZQGHKROKTTUQHF-UHFFFAOYSA-N
XLogP2.39
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (CID 135420555) is 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is CCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The InChIKey is ZQGHKROKTTUQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-11(13(18)19)20-14-15-10(8-12(17)16-14)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 135420555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).