3-buta-1,3-dienylpyrimidin-4-one

C8H8N2O — CID 134612832

IUPAC3-buta-1,3-dienylpyrimidin-4-one
SMILESC=CC=Cn1cnccc1=O
InChIInChI=1S/C8H8N2O/c1-2-3-6-10-7-9-5-4-8(10)11/h2-7H,1H2
InChIKeyHPWFIHKQLHTBNX-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.90
Rot. Bonds2

About 3-buta-1,3-dienylpyrimidin-4-one

3-buta-1,3-dienylpyrimidin-4-one (PubChem CID 134612832) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-buta-1,3-dienylpyrimidin-4-one.

Molecular Properties

Compound Name3-buta-1,3-dienylpyrimidin-4-one
PubChem CID134612832
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-buta-1,3-dienylpyrimidin-4-one
SMILESC=CC=Cn1cnccc1=O
InChIInChI=1S/C8H8N2O/c1-2-3-6-10-7-9-5-4-8(10)11/h2-7H,1H2
InChIKeyHPWFIHKQLHTBNX-UHFFFAOYSA-N
XLogP0.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dienylpyrimidin-4-one?
The IUPAC name of 3-buta-1,3-dienylpyrimidin-4-one (CID 134612832) is 3-buta-1,3-dienylpyrimidin-4-one.
What is the SMILES notation for 3-buta-1,3-dienylpyrimidin-4-one?
The canonical SMILES for 3-buta-1,3-dienylpyrimidin-4-one is C=CC=Cn1cnccc1=O.
What is the InChIKey of 3-buta-1,3-dienylpyrimidin-4-one?
The InChIKey is HPWFIHKQLHTBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-2-3-6-10-7-9-5-4-8(10)11/h2-7H,1H2.
What are the key properties of 3-buta-1,3-dienylpyrimidin-4-one?
3-buta-1,3-dienylpyrimidin-4-one has a molecular weight of 148.16 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dienylpyrimidin-4-one is sourced from PubChem (CID 134612832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).