2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile

C8H9N3O3S — CID 84791337

IUPAC2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile
SMILESCn1c(S(C)(=O)=O)ncc(CC#N)c1=O
InChIInChI=1S/C8H9N3O3S/c1-11-7(12)6(3-4-9)5-10-8(11)15(2,13)14/h5H,3H2,1-2H3
InChIKeyCIERHQLCSJPUAQ-UHFFFAOYSA-N
MW227.24 g/mol
LogP-0.75
Rot. Bonds2

About 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile

2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile (PubChem CID 84791337) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile
PubChem CID84791337
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Name2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile
SMILESCn1c(S(C)(=O)=O)ncc(CC#N)c1=O
InChIInChI=1S/C8H9N3O3S/c1-11-7(12)6(3-4-9)5-10-8(11)15(2,13)14/h5H,3H2,1-2H3
InChIKeyCIERHQLCSJPUAQ-UHFFFAOYSA-N
XLogP-0.75
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile (CID 84791337) is 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile is Cn1c(S(C)(=O)=O)ncc(CC#N)c1=O.
What is the InChIKey of 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile?
The InChIKey is CIERHQLCSJPUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-11-7(12)6(3-4-9)5-10-8(11)15(2,13)14/h5H,3H2,1-2H3.
What are the key properties of 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile?
2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile has a molecular weight of 227.24 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-methylsulfonyl-6-oxopyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 84791337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).