4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile

C8H10N4O2S — CID 116633646

IUPAC4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile
SMILESCC(c1ncc(C#N)c(N)n1)S(C)(=O)=O
InChIInChI=1S/C8H10N4O2S/c1-5(15(2,13)14)8-11-4-6(3-9)7(10)12-8/h4-5H,1-2H3,(H2,10,11,12)
InChIKeyDVKGRIZUSNGGOC-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.04
Rot. Bonds2

About 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile

4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile (PubChem CID 116633646) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile
PubChem CID116633646
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile
SMILESCC(c1ncc(C#N)c(N)n1)S(C)(=O)=O
InChIInChI=1S/C8H10N4O2S/c1-5(15(2,13)14)8-11-4-6(3-9)7(10)12-8/h4-5H,1-2H3,(H2,10,11,12)
InChIKeyDVKGRIZUSNGGOC-UHFFFAOYSA-N
XLogP0.04
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile (CID 116633646) is 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile is CC(c1ncc(C#N)c(N)n1)S(C)(=O)=O.
What is the InChIKey of 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile?
The InChIKey is DVKGRIZUSNGGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-5(15(2,13)14)8-11-4-6(3-9)7(10)12-8/h4-5H,1-2H3,(H2,10,11,12).
What are the key properties of 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile?
4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile has a molecular weight of 226.26 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 116633646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).