3-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid
Basic information
- CAS
433952-67-1- Standard SMILES
Cc1cc(C)nc(SCC(CSc2nc(C)cc(C)n2)C(=O)O)n1- InChIKey
LIKBFVZMUIFWNY-UHFFFAOYSA-N- Molecular formula
- C16H20N4O2S2
- Average molar mass
- 364.5 g/mol
- Monoisotopic mass
- 364.10276824
Names & identifiers
- Preferred name
- 3-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid
- IUPAC
- 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
- English name
- 3-[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]-2-([(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]METHYL)PROPANOIC ACID
- Molecular formula
- C16H20N4O2S2
- Molecular weight
- 364.49
Names & synonyms
433952-67-13-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid3-[(4,6-dimethylpyrimidin-2-yl)thio]-2-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}propanoic acid3-((4,6-dimethylpyrimidin-2-yl)thio)-2-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)propanoic acidF1052-0136IFLab1_0047093-(4,6-dimethylpyrimidin-2-ylthio)-2-[(4,6-dimethylpyrimidin-2-ylthio)methyl]p ropanoic acid3-[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]-2-([(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]METHYL)PROPANOIC ACIDCambridge id 6977867Oprea1_760940Oprea1_8320813-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
Show more names
AKOS BBS-000004253-[(4,6-DIMETHYLPYRIMIDIN-2-YL)THIO]-2-([(4,6-DIMETHYLPYRIMIDIN-2-YL)THIO]METHYL)PROPANOIC ACIDPropanoic acid, 3-[(4,6-dimethyl-2-pyrimidinyl)thio]-2-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-
MLS000690669CHEMBL1879897HMS1425G01HMS2641C13SMSSF-0063290ISA95267SBB038315STK545731
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Boiling point
- 574.7 · 574.7±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 3.79 · 3.79±0.11(Predicted)
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Compound notes
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