[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate

C25H24N2O6 — CID 19694885

IUPAC[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
SMILESCc1cn(C2CC(COC(=O)c3ccccc3)C2COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24N2O6/c1-16-13-27(25(31)26-22(16)28)21-12-19(14-32-23(29)17-8-4-2-5-9-17)20(21)15-33-24(30)18-10-6-3-7-11-18/h2-11,13,19-21H,12,14-15H2,1H3,(H,26,28,31)
InChIKeyORPIRCBUMAMGDW-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.74
Rot. Bonds7

About [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate

[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate (PubChem CID 19694885) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
PubChem CID19694885
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
SMILESCc1cn(C2CC(COC(=O)c3ccccc3)C2COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24N2O6/c1-16-13-27(25(31)26-22(16)28)21-12-19(14-32-23(29)17-8-4-2-5-9-17)20(21)15-33-24(30)18-10-6-3-7-11-18/h2-11,13,19-21H,12,14-15H2,1H3,(H,26,28,31)
InChIKeyORPIRCBUMAMGDW-UHFFFAOYSA-N
XLogP2.74
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate
CID 14552691
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11133924
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
CID 101119425
[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
CID 24769854
[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 129172697

Frequently Asked Questions

What is the IUPAC name of [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate?
The IUPAC name of [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate (CID 19694885) is [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate.
What is the SMILES notation for [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate?
The canonical SMILES for [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate is Cc1cn(C2CC(COC(=O)c3ccccc3)C2COC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate?
The InChIKey is ORPIRCBUMAMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-16-13-27(25(31)26-22(16)28)21-12-19(14-32-23(29)17-8-4-2-5-9-17)20(21)15-33-24(30)18-10-6-3-7-11-18/h2-11,13,19-21H,12,14-15H2,1H3,(H,26,28,31).
What are the key properties of [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate?
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate has a molecular weight of 448.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate is sourced from PubChem (CID 19694885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).