3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile

C8H9N3O2 — CID 91277717

IUPAC3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile
SMILESCc1c[nH]c(=O)n(CCC#N)c1=O
InChIInChI=1S/C8H9N3O2/c1-6-5-10-8(13)11(7(6)12)4-2-3-9/h5H,2,4H2,1H3,(H,10,13)
InChIKeyJQMNHPARZPDDON-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.24
Rot. Bonds2

About 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile

3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile (PubChem CID 91277717) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile
PubChem CID91277717
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile
SMILESCc1c[nH]c(=O)n(CCC#N)c1=O
InChIInChI=1S/C8H9N3O2/c1-6-5-10-8(13)11(7(6)12)4-2-3-9/h5H,2,4H2,1H3,(H,10,13)
InChIKeyJQMNHPARZPDDON-UHFFFAOYSA-N
XLogP-0.24
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile?
The IUPAC name of 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile (CID 91277717) is 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile.
What is the SMILES notation for 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile?
The canonical SMILES for 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile is Cc1c[nH]c(=O)n(CCC#N)c1=O.
What is the InChIKey of 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile?
The InChIKey is JQMNHPARZPDDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-6-5-10-8(13)11(7(6)12)4-2-3-9/h5H,2,4H2,1H3,(H,10,13).
What are the key properties of 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile?
3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile has a molecular weight of 179.18 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile is sourced from PubChem (CID 91277717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).