6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid

C15H25N3O2S — CID 62304478

IUPAC6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid
SMILESCCNC(C)(CCCCSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C15H25N3O2S/c1-5-16-15(4,13(19)20)8-6-7-9-21-14-17-11(2)10-12(3)18-14/h10,16H,5-9H2,1-4H3,(H,19,20)
InChIKeySZGGBHDGLRADHL-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.81
Rot. Bonds9

About 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid

6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid (PubChem CID 62304478) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid.

Molecular Properties

Compound Name6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid
PubChem CID62304478
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid
SMILESCCNC(C)(CCCCSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C15H25N3O2S/c1-5-16-15(4,13(19)20)8-6-7-9-21-14-17-11(2)10-12(3)18-14/h10,16H,5-9H2,1-4H3,(H,19,20)
InChIKeySZGGBHDGLRADHL-UHFFFAOYSA-N
XLogP2.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid?
The IUPAC name of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid (CID 62304478) is 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid.
What is the SMILES notation for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid?
The canonical SMILES for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid is CCNC(C)(CCCCSc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid?
The InChIKey is SZGGBHDGLRADHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-16-15(4,13(19)20)8-6-7-9-21-14-17-11(2)10-12(3)18-14/h10,16H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid?
6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.81, 9 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-(ethylamino)-2-methylhexanoic acid is sourced from PubChem (CID 62304478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).