2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide

C25H25N5O4 — CID 17394281

IUPAC2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NC1CCOc3ccccc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H25N5O4/c1-2-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-8-4-3-5-9-17)15-21(31)27-19-12-13-34-20-11-7-6-10-18(19)20/h3-11,16,19H,2,12-15H2,1H3,(H,27,31)
InChIKeyBAYSVTVRFYZYAC-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.07
Rot. Bonds6

About 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide (PubChem CID 17394281) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
PubChem CID17394281
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NC1CCOc3ccccc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H25N5O4/c1-2-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-8-4-3-5-9-17)15-21(31)27-19-12-13-34-20-11-7-6-10-18(19)20/h3-11,16,19H,2,12-15H2,1H3,(H,27,31)
InChIKeyBAYSVTVRFYZYAC-UHFFFAOYSA-N
XLogP2.07
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41013547
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41023747
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 8927965
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
CID 41388014
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide?
The IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide (CID 17394281) is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide.
What is the SMILES notation for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide?
The canonical SMILES for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide is CCn1cnc2c1c(=O)n(CC(=O)NC1CCOc3ccccc31)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide?
The InChIKey is BAYSVTVRFYZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-2-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-8-4-3-5-9-17)15-21(31)27-19-12-13-34-20-11-7-6-10-18(19)20/h3-11,16,19H,2,12-15H2,1H3,(H,27,31).
What are the key properties of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide?
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide has a molecular weight of 459.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide is sourced from PubChem (CID 17394281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).