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

C9H12N2O3S — CID 135476967

IUPAC2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-5(2)6-3-7(12)11-9(10-6)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyHOSYMAZROFACBF-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.07
Rot. Bonds4

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

2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 135476967) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID135476967
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-5(2)6-3-7(12)11-9(10-6)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyHOSYMAZROFACBF-UHFFFAOYSA-N
XLogP1.07
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 135476967) is 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CC(C)c1cc(=O)[nH]c(SCC(=O)O)n1.
What is the InChIKey of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is HOSYMAZROFACBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(2)6-3-7(12)11-9(10-6)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 228.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135476967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).