2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid

C8H7N3O2S — CID 71102733

IUPAC2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid
SMILESCSc1cc(C(C#N)C(=O)O)ncn1
InChIInChI=1S/C8H7N3O2S/c1-14-7-2-6(10-4-11-7)5(3-9)8(12)13/h2,4-5H,1H3,(H,12,13)
InChIKeyGAUIVMSDEBCBAG-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.89
Rot. Bonds3

About 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid

2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid (PubChem CID 71102733) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid
PubChem CID71102733
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid
SMILESCSc1cc(C(C#N)C(=O)O)ncn1
InChIInChI=1S/C8H7N3O2S/c1-14-7-2-6(10-4-11-7)5(3-9)8(12)13/h2,4-5H,1H3,(H,12,13)
InChIKeyGAUIVMSDEBCBAG-UHFFFAOYSA-N
XLogP0.89
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid?
The IUPAC name of 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid (CID 71102733) is 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid.
What is the SMILES notation for 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid?
The canonical SMILES for 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid is CSc1cc(C(C#N)C(=O)O)ncn1.
What is the InChIKey of 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid?
The InChIKey is GAUIVMSDEBCBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-14-7-2-6(10-4-11-7)5(3-9)8(12)13/h2,4-5H,1H3,(H,12,13).
What are the key properties of 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid?
2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid has a molecular weight of 209.23 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(6-methylsulfanylpyrimidin-4-yl)acetic acid is sourced from PubChem (CID 71102733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).