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

C12H19N3O2S — CID 55057564

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8-7-9(2)15-11(14-8)18-6-5-12(3,13-4)10(16)17/h7,13H,5-6H2,1-4H3,(H,16,17)
InChIKeyIRZUTYPCWKHWOR-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.64
Rot. Bonds6

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

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid (PubChem CID 55057564) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid
PubChem CID55057564
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8-7-9(2)15-11(14-8)18-6-5-12(3,13-4)10(16)17/h7,13H,5-6H2,1-4H3,(H,16,17)
InChIKeyIRZUTYPCWKHWOR-UHFFFAOYSA-N
XLogP1.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid (CID 55057564) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid is CNC(C)(CCSc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is IRZUTYPCWKHWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-7-9(2)15-11(14-8)18-6-5-12(3,13-4)10(16)17/h7,13H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 55057564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).