2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid

C9H13N3O2S — CID 62269637

IUPAC2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCNC(CSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-6-3-4-11-9(12-6)15-5-7(10-2)8(13)14/h3-4,7,10H,5H2,1-2H3,(H,13,14)
InChIKeyFTMFKHFJVBFQDM-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.55
Rot. Bonds5

About 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid

2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 62269637) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID62269637
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCNC(CSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-6-3-4-11-9(12-6)15-5-7(10-2)8(13)14/h3-4,7,10H,5H2,1-2H3,(H,13,14)
InChIKeyFTMFKHFJVBFQDM-UHFFFAOYSA-N
XLogP0.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid (CID 62269637) is 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid is CNC(CSc1nccc(C)n1)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is FTMFKHFJVBFQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6-3-4-11-9(12-6)15-5-7(10-2)8(13)14/h3-4,7,10H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 227.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 62269637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).