3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

C9H12N2O3S — CID 84691915

IUPAC3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCOc1nc(=S)[nH]c(C)c1CCC(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)13)8(14-2)11-9(15)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,15)
InChIKeyBURMPYIHTNZUSI-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.47
Rot. Bonds4

About 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 84691915) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID84691915
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCOc1nc(=S)[nH]c(C)c1CCC(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)13)8(14-2)11-9(15)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,15)
InChIKeyBURMPYIHTNZUSI-UHFFFAOYSA-N
XLogP1.47
TPSA75.21 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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)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-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 84691915) is 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is COc1nc(=S)[nH]c(C)c1CCC(=O)O.
What is the InChIKey of 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is BURMPYIHTNZUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)13)8(14-2)11-9(15)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,15).
What are the key properties of 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 84691915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).