1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione

C9H12N2O2 — CID 65438358

IUPAC1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESC/C=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h3-4,6H,5H2,1-2H3,(H,10,12,13)/b4-3+
InChIKeyPXVSIJDONRUUMK-ONEGZZNKSA-N
MW180.21 g/mol
LogP0.42
Rot. Bonds2

About 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione

1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 65438358) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID65438358
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESC/C=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h3-4,6H,5H2,1-2H3,(H,10,12,13)/b4-3+
InChIKeyPXVSIJDONRUUMK-ONEGZZNKSA-N
XLogP0.42
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3-[hydroxymethyl(dimethyl)silyl]prop-2-enyl]-5-methylpyrimidine-2,4-dione
CID 15405094
1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
CID 158983736
[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-dimethylpropanoate
CID 10978846
1-[(E)-5-fluoro-3-(hydroxymethyl)pent-2-enyl]-5-methylpyrimidine-2,4-dione
CID 70964470
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875
5-methyl-1-[[4-[(E)-prop-1-enyl]phenyl]methyl]pyrimidine-2,4-dione
CID 59709014
ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083718
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate
CID 11825312
1-[(2E)-2-(2-hydroxycyclobutylidene)ethyl]-5-methylpyrimidine-2,4-dione
CID 11264529
amino-dimethyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]azanium
CID 20676015
1-(2-ethenoxyethyl)-5-methylpyrimidine-2,4-dione
CID 71327942

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione (CID 65438358) is 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione is C/C=C/Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PXVSIJDONRUUMK-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h3-4,6H,5H2,1-2H3,(H,10,12,13)/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione?
1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 180.21 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 65438358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).