2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile

C8H8ClN3O — CID 84774628

IUPAC2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile
SMILESCCc1nc(=O)[nH]c(CC#N)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-2-5-7(9)6(3-4-10)12-8(13)11-5/h2-3H2,1H3,(H,11,12,13)
InChIKeyWCYOALXTKHMDII-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.05
Rot. Bonds2

About 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile

2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile (PubChem CID 84774628) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile
PubChem CID84774628
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile
SMILESCCc1nc(=O)[nH]c(CC#N)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-2-5-7(9)6(3-4-10)12-8(13)11-5/h2-3H2,1H3,(H,11,12,13)
InChIKeyWCYOALXTKHMDII-UHFFFAOYSA-N
XLogP1.05
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile
CID 82653141
5-chloro-4-ethyl-6-(isocyanomethyl)-1H-pyrimidin-2-one
CID 83485031
5-chloro-4-(2-isocyanoethyl)-6-methyl-1H-pyrimidin-2-one
CID 83485033
2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile
CID 84769226

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile (CID 84774628) is 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile is CCc1nc(=O)[nH]c(CC#N)c1Cl.
What is the InChIKey of 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile?
The InChIKey is WCYOALXTKHMDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-2-5-7(9)6(3-4-10)12-8(13)11-5/h2-3H2,1H3,(H,11,12,13).
What are the key properties of 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile?
2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile has a molecular weight of 197.62 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile is sourced from PubChem (CID 84774628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).