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

C9H12N2O3S — CID 135477233

IUPAC3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCCc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-2-6-5-7(12)11-9(10-6)15-4-3-8(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyNSJVIMPWRPWQQQ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.90
Rot. Bonds5

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

3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135477233) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135477233
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCCc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-2-6-5-7(12)11-9(10-6)15-4-3-8(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyNSJVIMPWRPWQQQ-UHFFFAOYSA-N
XLogP0.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 135561603
propyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684492
(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135557445
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135541950
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684668
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135561548
4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135561505
methyl (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135939260

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135477233) is 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is CCc1cc(=O)[nH]c(SCCC(=O)O)n1.
What is the InChIKey of 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is NSJVIMPWRPWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-6-5-7(12)11-9(10-6)15-4-3-8(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135477233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).