3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C9H12N2O3S — CID 135471469

IUPAC3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1nc(SCCC(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)10-9(11-8(5)14)15-4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyLHISWFWTGXKZSP-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.95
Rot. Bonds4

About 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135471469) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135471469
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1nc(SCCC(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)10-9(11-8(5)14)15-4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyLHISWFWTGXKZSP-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic 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 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135471469) is 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is Cc1nc(SCCC(=O)O)[nH]c(=O)c1C.
What is the InChIKey of 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is LHISWFWTGXKZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-6(2)10-9(11-8(5)14)15-4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)(H,10,11,14).
What are the key properties of 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135471469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).