3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

C9H12N2O4S — CID 114574066

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCOc1c(SCC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-5(9(13)14)3-16-8-6(15-2)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyLLQUGPRKGQXFMX-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.59
Rot. Bonds5

About 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114574066) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID114574066
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCOc1c(SCC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-5(9(13)14)3-16-8-6(15-2)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyLLQUGPRKGQXFMX-UHFFFAOYSA-N
XLogP0.59
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (CID 114574066) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is COc1c(SCC(C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is LLQUGPRKGQXFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-5(9(13)14)3-16-8-6(15-2)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 114574066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).