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

C11H16N2O3S — CID 136923233

IUPAC3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCCCCc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-8-7-9(14)13-11(12-8)17-6-5-10(15)16/h7H,2-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyZTRXUJBZDMQGNY-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.68
Rot. Bonds7

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

3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 136923233) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID136923233
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCCCCc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-8-7-9(14)13-11(12-8)17-6-5-10(15)16/h7H,2-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyZTRXUJBZDMQGNY-UHFFFAOYSA-N
XLogP1.68
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135477233
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 136685131
2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 136685197
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058
2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 136685117
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136617400

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 136923233) is 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is CCCCc1cc(=O)[nH]c(SCCC(=O)O)n1.
What is the InChIKey of 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is ZTRXUJBZDMQGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-4-8-7-9(14)13-11(12-8)17-6-5-10(15)16/h7H,2-6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 136923233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).