5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione

C16H16N2O3 — CID 80649761

IUPAC5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(CC2Cc3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C16H16N2O3/c1-10(19)14-9-18(16(21)17(2)15(14)20)8-12-7-11-5-3-4-6-13(11)12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyDSUAMMXNYRKYOA-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.09
Rot. Bonds3

About 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione

5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione (PubChem CID 80649761) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione
PubChem CID80649761
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(CC2Cc3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C16H16N2O3/c1-10(19)14-9-18(16(21)17(2)15(14)20)8-12-7-11-5-3-4-6-13(11)12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyDSUAMMXNYRKYOA-UHFFFAOYSA-N
XLogP1.09
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione (CID 80649761) is 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione is CC(=O)c1cn(CC2Cc3ccccc32)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione?
The InChIKey is DSUAMMXNYRKYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10(19)14-9-18(16(21)17(2)15(14)20)8-12-7-11-5-3-4-6-13(11)12/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione?
5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione has a molecular weight of 284.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 80649761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).