4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal

C8H8N2O2 — CID 170481329

IUPAC4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal
SMILESO=CCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H8N2O2/c11-4-2-1-3-7-5-9-6-10-8(7)12/h1,3-6H,2H2,(H,9,10,12)
InChIKeyUQRBBEFSBURORQ-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.37
Rot. Bonds3

About 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal

4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal (PubChem CID 170481329) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal.

Molecular Properties

Compound Name4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal
PubChem CID170481329
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal
SMILESO=CCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H8N2O2/c11-4-2-1-3-7-5-9-6-10-8(7)12/h1,3-6H,2H2,(H,9,10,12)
InChIKeyUQRBBEFSBURORQ-UHFFFAOYSA-N
XLogP0.37
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal?
The IUPAC name of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal (CID 170481329) is 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal.
What is the SMILES notation for 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal?
The canonical SMILES for 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal is O=CCC=Cc1cnc[nH]c1=O.
What is the InChIKey of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal?
The InChIKey is UQRBBEFSBURORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-4-2-1-3-7-5-9-6-10-8(7)12/h1,3-6H,2H2,(H,9,10,12).
What are the key properties of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal?
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal has a molecular weight of 164.16 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal is sourced from PubChem (CID 170481329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).