2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid

C12H19N3O2S — CID 65040824

IUPAC2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCNC(C)(CSc1nc(C)c(C)c(C)n1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-7-8(2)14-11(15-9(7)3)18-6-12(4,13-5)10(16)17/h13H,6H2,1-5H3,(H,16,17)
InChIKeyDHWGTTJKKPQJLS-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.56
Rot. Bonds5

About 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid

2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 65040824) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID65040824
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCNC(C)(CSc1nc(C)c(C)c(C)n1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-7-8(2)14-11(15-9(7)3)18-6-12(4,13-5)10(16)17/h13H,6H2,1-5H3,(H,16,17)
InChIKeyDHWGTTJKKPQJLS-UHFFFAOYSA-N
XLogP1.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid
CID 106714503
6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid
CID 62304306
5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-2-one
CID 60727702
methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
CID 65040923
N-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 65043268
3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 60670957
2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
CID 107756350
1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 65040775
2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 64703304
N-prop-2-ynyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809798
3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine
CID 65041030
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(ethylamino)-2-methylpropanamide
CID 55057563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (CID 65040824) is 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is CNC(C)(CSc1nc(C)c(C)c(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is DHWGTTJKKPQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7-8(2)14-11(15-9(7)3)18-6-12(4,13-5)10(16)17/h13H,6H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 65040824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).