1-pyrimidin-2-ylbutane-1,3-dione

C8H8N2O2 — CID 55262701

IUPAC1-pyrimidin-2-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ncccn1
InChIInChI=1S/C8H8N2O2/c1-6(11)5-7(12)8-9-3-2-4-10-8/h2-4H,5H2,1H3
InChIKeyQZWIOBWBJJOUPV-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.64
Rot. Bonds3

About 1-pyrimidin-2-ylbutane-1,3-dione

1-pyrimidin-2-ylbutane-1,3-dione (PubChem CID 55262701) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1-pyrimidin-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name1-pyrimidin-2-ylbutane-1,3-dione
PubChem CID55262701
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name1-pyrimidin-2-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ncccn1
InChIInChI=1S/C8H8N2O2/c1-6(11)5-7(12)8-9-3-2-4-10-8/h2-4H,5H2,1H3
InChIKeyQZWIOBWBJJOUPV-UHFFFAOYSA-N
XLogP0.64
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-ylbutane-1,3-dione?
The IUPAC name of 1-pyrimidin-2-ylbutane-1,3-dione (CID 55262701) is 1-pyrimidin-2-ylbutane-1,3-dione.
What is the SMILES notation for 1-pyrimidin-2-ylbutane-1,3-dione?
The canonical SMILES for 1-pyrimidin-2-ylbutane-1,3-dione is CC(=O)CC(=O)c1ncccn1.
What is the InChIKey of 1-pyrimidin-2-ylbutane-1,3-dione?
The InChIKey is QZWIOBWBJJOUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-6(11)5-7(12)8-9-3-2-4-10-8/h2-4H,5H2,1H3.
What are the key properties of 1-pyrimidin-2-ylbutane-1,3-dione?
1-pyrimidin-2-ylbutane-1,3-dione has a molecular weight of 164.16 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-ylbutane-1,3-dione is sourced from PubChem (CID 55262701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).