2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid

C13H12N2O3S — CID 135876319

IUPAC2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C13H12N2O3S/c16-11-6-10(7-12(17)18)14-13(15-11)19-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyMUIDPDXHUYAWFA-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.69
Rot. Bonds5

About 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid (PubChem CID 135876319) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid
PubChem CID135876319
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C13H12N2O3S/c16-11-6-10(7-12(17)18)14-13(15-11)19-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyMUIDPDXHUYAWFA-UHFFFAOYSA-N
XLogP1.69
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
N-Hydroxy-3-[(6-Oxo-4-Phenyl-1,6-Dihydropyrimidin-2-Yl)sulfanyl]propanamide
CID 135541986
(4-Oxo-6-phenyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 135449775
2-(cinnamylthio)-6-ethylpyrimidin-4(3H)-one
CID 135561498
6-ethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561607
2-[(4-Oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 135425399
6-methyl-2-{[(E)-2-phenylethenyl]sulfanyl}pyrimidin-4(3H)-one
CID 135449565
2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 140898903

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid?
The IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid (CID 135876319) is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid?
The canonical SMILES for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid is O=C(O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid?
The InChIKey is MUIDPDXHUYAWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11-6-10(7-12(17)18)14-13(15-11)19-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid?
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid has a molecular weight of 276.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetic acid is sourced from PubChem (CID 135876319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).