3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid

C16H20N4O2S2 — CID 1023953

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
SMILESCc1cc(C)nc(SCC(CSc2nc(C)cc(C)n2)C(=O)O)n1
InChIInChI=1S/C16H20N4O2S2/c1-9-5-10(2)18-15(17-9)23-7-13(14(21)22)8-24-16-19-11(3)6-12(4)20-16/h5-6,13H,7-8H2,1-4H3,(H,21,22)
InChIKeyLIKBFVZMUIFWNY-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.09
Rot. Bonds7

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid (PubChem CID 1023953) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
PubChem CID1023953
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
SMILESCc1cc(C)nc(SCC(CSc2nc(C)cc(C)n2)C(=O)O)n1
InChIInChI=1S/C16H20N4O2S2/c1-9-5-10(2)18-15(17-9)23-7-13(14(21)22)8-24-16-19-11(3)6-12(4)20-16/h5-6,13H,7-8H2,1-4H3,(H,21,22)
InChIKeyLIKBFVZMUIFWNY-UHFFFAOYSA-N
XLogP3.09
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid (CID 1023953) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid is Cc1cc(C)nc(SCC(CSc2nc(C)cc(C)n2)C(=O)O)n1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
The InChIKey is LIKBFVZMUIFWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-9-5-10(2)18-15(17-9)23-7-13(14(21)22)8-24-16-19-11(3)6-12(4)20-16/h5-6,13H,7-8H2,1-4H3,(H,21,22).
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid has a molecular weight of 364.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 1023953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).