6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid

C14H23N3O2S — CID 62304306

IUPAC6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-10-9-11(2)17-13(16-10)20-8-6-5-7-14(3,15-4)12(18)19/h9,15H,5-8H2,1-4H3,(H,18,19)
InChIKeyALSRLCOQEDAHHI-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.42
Rot. Bonds8

About 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid

6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid (PubChem CID 62304306) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid
PubChem CID62304306
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-10-9-11(2)17-13(16-10)20-8-6-5-7-14(3,15-4)12(18)19/h9,15H,5-8H2,1-4H3,(H,18,19)
InChIKeyALSRLCOQEDAHHI-UHFFFAOYSA-N
XLogP2.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic 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 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid?
The IUPAC name of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid (CID 62304306) is 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid is CNC(C)(CCCCSc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid?
The InChIKey is ALSRLCOQEDAHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10-9-11(2)17-13(16-10)20-8-6-5-7-14(3,15-4)12(18)19/h9,15H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid?
6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid is sourced from PubChem (CID 62304306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).