2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid

C7H9N3O2S — CID 22229331

IUPAC2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Nc1ncccn1
InChIInChI=1S/C7H9N3O2S/c11-6(12)5(4-13)10-7-8-2-1-3-9-7/h1-3,5,13H,4H2,(H,11,12)(H,8,9,10)
InChIKeyJCAQMMJITXCCSK-UHFFFAOYSA-N
MW199.24 g/mol
LogP0.27
Rot. Bonds4

About 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid

2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid (PubChem CID 22229331) has the molecular formula C7H9N3O2S and a molecular weight of 199.24 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid
PubChem CID22229331
Molecular FormulaC7H9N3O2S
Molecular Weight199.24 g/mol
Exact Mass199.04
IUPAC Name2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)Nc1ncccn1
InChIInChI=1S/C7H9N3O2S/c11-6(12)5(4-13)10-7-8-2-1-3-9-7/h1-3,5,13H,4H2,(H,11,12)(H,8,9,10)
InChIKeyJCAQMMJITXCCSK-UHFFFAOYSA-N
XLogP0.27
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid (CID 22229331) is 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid is O=C(O)C(CS)Nc1ncccn1.
What is the InChIKey of 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid?
The InChIKey is JCAQMMJITXCCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c11-6(12)5(4-13)10-7-8-2-1-3-9-7/h1-3,5,13H,4H2,(H,11,12)(H,8,9,10).
What are the key properties of 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid?
2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid has a molecular weight of 199.24 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 22229331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).