[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate

C20H24N2O4 — CID 14552691

IUPAC[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate
SMILESCc1cn(CC2CCCCC2COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N2O4/c1-14-11-22(20(25)21-18(14)23)12-16-9-5-6-10-17(16)13-26-19(24)15-7-3-2-4-8-15/h2-4,7-8,11,16-17H,5-6,9-10,12-13H2,1H3,(H,21,23,25)
InChIKeyRFPMBDSXOVIIAP-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.51
Rot. Bonds5

About [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate

[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate (PubChem CID 14552691) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate
PubChem CID14552691
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate
SMILESCc1cn(CC2CCCCC2COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N2O4/c1-14-11-22(20(25)21-18(14)23)12-16-9-5-6-10-17(16)13-26-19(24)15-7-3-2-4-8-15/h2-4,7-8,11,16-17H,5-6,9-10,12-13H2,1H3,(H,21,23,25)
InChIKeyRFPMBDSXOVIIAP-UHFFFAOYSA-N
XLogP2.51
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[(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
[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11133924
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
CID 24769854
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate?
The IUPAC name of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate (CID 14552691) is [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate.
What is the SMILES notation for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate?
The canonical SMILES for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate is Cc1cn(CC2CCCCC2COC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate?
The InChIKey is RFPMBDSXOVIIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-11-22(20(25)21-18(14)23)12-16-9-5-6-10-17(16)13-26-19(24)15-7-3-2-4-8-15/h2-4,7-8,11,16-17H,5-6,9-10,12-13H2,1H3,(H,21,23,25).
What are the key properties of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate?
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate has a molecular weight of 356.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate is sourced from PubChem (CID 14552691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).