2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid

C8H11N3O2S — CID 64831236

IUPAC2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid
SMILESCN(C)c1nccc(SCC(=O)O)n1
InChIInChI=1S/C8H11N3O2S/c1-11(2)8-9-4-3-6(10-8)14-5-7(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyVJPNOCVULXECLZ-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.72
Rot. Bonds4

About 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid

2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 64831236) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid
PubChem CID64831236
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid
SMILESCN(C)c1nccc(SCC(=O)O)n1
InChIInChI=1S/C8H11N3O2S/c1-11(2)8-9-4-3-6(10-8)14-5-7(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyVJPNOCVULXECLZ-UHFFFAOYSA-N
XLogP0.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid (CID 64831236) is 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid is CN(C)c1nccc(SCC(=O)O)n1.
What is the InChIKey of 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is VJPNOCVULXECLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-11(2)8-9-4-3-6(10-8)14-5-7(12)13/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid?
2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 213.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 64831236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).