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

C13H19N3O2S — CID 65040873

IUPAC2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1nc(SCC(NC2CC2)C(=O)O)nc(C)c1C
InChIInChI=1S/C13H19N3O2S/c1-7-8(2)14-13(15-9(7)3)19-6-11(12(17)18)16-10-4-5-10/h10-11,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyDEVVAMAMSWLIIA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.70
Rot. Bonds6

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

2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 65040873) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID65040873
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1nc(SCC(NC2CC2)C(=O)O)nc(C)c1C
InChIInChI=1S/C13H19N3O2S/c1-7-8(2)14-13(15-9(7)3)19-6-11(12(17)18)16-10-4-5-10/h10-11,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyDEVVAMAMSWLIIA-UHFFFAOYSA-N
XLogP1.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (CID 65040873) is 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is Cc1nc(SCC(NC2CC2)C(=O)O)nc(C)c1C.
What is the InChIKey of 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is DEVVAMAMSWLIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-7-8(2)14-13(15-9(7)3)19-6-11(12(17)18)16-10-4-5-10/h10-11,16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 65040873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).