2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C9H12N2O3S — CID 135429860

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-2-3-6-4-7(12)11-9(10-6)15-5-8(13)14/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyJDCKXGBXTQJEJN-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.90
Rot. Bonds5

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

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 135429860) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID135429860
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-2-3-6-4-7(12)11-9(10-6)15-5-8(13)14/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyJDCKXGBXTQJEJN-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 135429860) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CCCc1cc(=O)[nH]c(SCC(=O)O)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is JDCKXGBXTQJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-3-6-4-7(12)11-9(10-6)15-5-8(13)14/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic 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 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135429860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).