2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile

C8H9N3O2 — CID 2779165

IUPAC2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O2/c1-5(2)11-4-6(3-9)7(12)10-8(11)13/h4-5H,1-2H3,(H,10,12,13)
InChIKeyOKKOFTSDDHQKNW-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.01
Rot. Bonds1

About 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile

2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile (PubChem CID 2779165) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile
PubChem CID2779165
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O2/c1-5(2)11-4-6(3-9)7(12)10-8(11)13/h4-5H,1-2H3,(H,10,12,13)
InChIKeyOKKOFTSDDHQKNW-UHFFFAOYSA-N
XLogP-0.01
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile (CID 2779165) is 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile is CC(C)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile?
The InChIKey is OKKOFTSDDHQKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-5(2)11-4-6(3-9)7(12)10-8(11)13/h4-5H,1-2H3,(H,10,12,13).
What are the key properties of 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile?
2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile has a molecular weight of 179.18 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2779165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).