3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane

C12H16N2O — CID 142933438

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane
SMILESC=C/C=C\n1c(C=C)nccc1=O.CC
InChIInChI=1S/C10H10N2O.C2H6/c1-3-5-8-12-9(4-2)11-7-6-10(12)13;1-2/h3-8H,1-2H2;1-2H3/b8-5-;
InChIKeyAVMMPGFOXAGPCT-HGKIGUAWSA-N
MW204.27 g/mol
LogP2.57
Rot. Bonds3

About 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane

3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane (PubChem CID 142933438) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane
PubChem CID142933438
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane
SMILESC=C/C=C\n1c(C=C)nccc1=O.CC
InChIInChI=1S/C10H10N2O.C2H6/c1-3-5-8-12-9(4-2)11-7-6-10(12)13;1-2/h3-8H,1-2H2;1-2H3/b8-5-;
InChIKeyAVMMPGFOXAGPCT-HGKIGUAWSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4H-Pyrido[1,2-a]pyrimidin-4-one
CID 354785
3-methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 529094
2-Methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 278093
2,3-Dimethyl-4(3H)-pyrimidinone
CID 544933
6-Methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 529103
1-Ethyl-2-methyl-1,4-dihydropyrimidin-4-one
CID 130153255
5H-pyrido[1,2-a][1,3]diazepin-2-one
CID 139231818
6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 53640157
6-Methyl-2H-pyrido[1,2-a]pyrimidin-2-one
CID 21766687
7-Fluoro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 68508522
1-(5-Fluoro-2-methylimino-1-pyridinyl)ethanone
CID 123947388
2-(Diethylamino)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 340742

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane (CID 142933438) is 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane is C=C/C=C\n1c(C=C)nccc1=O.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane?
The InChIKey is AVMMPGFOXAGPCT-HGKIGUAWSA-N. The full InChI is InChI=1S/C10H10N2O.C2H6/c1-3-5-8-12-9(4-2)11-7-6-10(12)13;1-2/h3-8H,1-2H2;1-2H3/b8-5-;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane?
3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane has a molecular weight of 204.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane is sourced from PubChem (CID 142933438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).