2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile

C8H9N3O — CID 83858513

IUPAC2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile
SMILESCc1cc(C(C)C#N)nc(=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-5(4-9)7-3-6(2)10-8(12)11-7/h3,5H,1-2H3,(H,10,11,12)
InChIKeyRATUMLGEECHYPO-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.71
Rot. Bonds1

About 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile

2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile (PubChem CID 83858513) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile
PubChem CID83858513
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile
SMILESCc1cc(C(C)C#N)nc(=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-5(4-9)7-3-6(2)10-8(12)11-7/h3,5H,1-2H3,(H,10,11,12)
InChIKeyRATUMLGEECHYPO-UHFFFAOYSA-N
XLogP0.71
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile?
The IUPAC name of 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile (CID 83858513) is 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile.
What is the SMILES notation for 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile?
The canonical SMILES for 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile is Cc1cc(C(C)C#N)nc(=O)[nH]1.
What is the InChIKey of 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile?
The InChIKey is RATUMLGEECHYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-5(4-9)7-3-6(2)10-8(12)11-7/h3,5H,1-2H3,(H,10,11,12).
What are the key properties of 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile?
2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile has a molecular weight of 163.18 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)propanenitrile is sourced from PubChem (CID 83858513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).