3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione

C19H22N8O2 — CID 17402993

IUPAC3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione
SMILESCCCn1nnnc1Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H22N8O2/c1-3-10-27-15(21-22-23-27)12-26-18(28)16-17(20-13-24(16)4-2)25(19(26)29)11-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyHLCOMTVMNNIOLE-UHFFFAOYSA-N
MW394.44 g/mol
LogP0.87
Rot. Bonds7

About 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione

3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione (PubChem CID 17402993) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione
PubChem CID17402993
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione
SMILESCCCn1nnnc1Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H22N8O2/c1-3-10-27-15(21-22-23-27)12-26-18(28)16-17(20-13-24(16)4-2)25(19(26)29)11-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyHLCOMTVMNNIOLE-UHFFFAOYSA-N
XLogP0.87
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 4027315
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
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
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione (CID 17402993) is 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione is CCCn1nnnc1Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione?
The InChIKey is HLCOMTVMNNIOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-3-10-27-15(21-22-23-27)12-26-18(28)16-17(20-13-24(16)4-2)25(19(26)29)11-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3.
What are the key properties of 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione?
3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione has a molecular weight of 394.44 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 17402993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).