2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile

C8H9N3O — CID 84764594

IUPAC2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile
SMILESCCc1[nH]c(=O)ncc1CC#N
InChIInChI=1S/C8H9N3O/c1-2-7-6(3-4-9)5-10-8(12)11-7/h5H,2-3H2,1H3,(H,10,11,12)
InChIKeyRXWZJSNXDZMCOJ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.40
Rot. Bonds2

About 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile

2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile (PubChem CID 84764594) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile
PubChem CID84764594
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile
SMILESCCc1[nH]c(=O)ncc1CC#N
InChIInChI=1S/C8H9N3O/c1-2-7-6(3-4-9)5-10-8(12)11-7/h5H,2-3H2,1H3,(H,10,11,12)
InChIKeyRXWZJSNXDZMCOJ-UHFFFAOYSA-N
XLogP0.40
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile (CID 84764594) is 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile is CCc1[nH]c(=O)ncc1CC#N.
What is the InChIKey of 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile?
The InChIKey is RXWZJSNXDZMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-2-7-6(3-4-9)5-10-8(12)11-7/h5H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile?
2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 84764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).