2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile

C8H9N3O2 — CID 14580674

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile
SMILESCOc1cc(OC)nc(CC#N)n1
InChIInChI=1S/C8H9N3O2/c1-12-7-5-8(13-2)11-6(10-7)3-4-9/h5H,3H2,1-2H3
InChIKeyHEZNMWWWQSUIIS-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.56
Rot. Bonds3

About 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile

2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile (PubChem CID 14580674) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile
PubChem CID14580674
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile
SMILESCOc1cc(OC)nc(CC#N)n1
InChIInChI=1S/C8H9N3O2/c1-12-7-5-8(13-2)11-6(10-7)3-4-9/h5H,3H2,1-2H3
InChIKeyHEZNMWWWQSUIIS-UHFFFAOYSA-N
XLogP0.56
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile (CID 14580674) is 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile is COc1cc(OC)nc(CC#N)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile?
The InChIKey is HEZNMWWWQSUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-12-7-5-8(13-2)11-6(10-7)3-4-9/h5H,3H2,1-2H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile?
2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile has a molecular weight of 179.18 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)acetonitrile is sourced from PubChem (CID 14580674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).