2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile

C8H9N3O — CID 63768673

IUPAC2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile
SMILESCC(C#N)Cn1cnccc1=O
InChIInChI=1S/C8H9N3O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6-7H,5H2,1H3
InChIKeyVHXYLZIYXFIOMK-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.40
Rot. Bonds2

About 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile

2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile (PubChem CID 63768673) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile
PubChem CID63768673
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile
SMILESCC(C#N)Cn1cnccc1=O
InChIInChI=1S/C8H9N3O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6-7H,5H2,1H3
InChIKeyVHXYLZIYXFIOMK-UHFFFAOYSA-N
XLogP0.40
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile (CID 63768673) is 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile is CC(C#N)Cn1cnccc1=O.
What is the InChIKey of 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile?
The InChIKey is VHXYLZIYXFIOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-7(4-9)5-11-6-10-3-2-8(11)12/h2-3,6-7H,5H2,1H3.
What are the key properties of 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile?
2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile has a molecular weight of 163.18 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-oxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 63768673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).