2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile

C8H9N3O2 — CID 79367231

IUPAC2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile
SMILESCOc1nc(C)cc(=O)n1CC#N
InChIInChI=1S/C8H9N3O2/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,4H2,1-2H3
InChIKeyQBNKKAOLYRYVOK-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.08
Rot. Bonds2

About 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile

2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile (PubChem CID 79367231) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile
PubChem CID79367231
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile
SMILESCOc1nc(C)cc(=O)n1CC#N
InChIInChI=1S/C8H9N3O2/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,4H2,1-2H3
InChIKeyQBNKKAOLYRYVOK-UHFFFAOYSA-N
XLogP0.08
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-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-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile (CID 79367231) is 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile is COc1nc(C)cc(=O)n1CC#N.
What is the InChIKey of 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is QBNKKAOLYRYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,4H2,1-2H3.
What are the key properties of 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile?
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 179.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 79367231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).