3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione

C18H21ClN4O2 — CID 4962825

IUPAC3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H21ClN4O2/c1-12(2)8-9-22-14(10-19)20-16-15(22)17(24)21-18(25)23(16)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,24,25)
InChIKeyDWMRPIUUAXUEDA-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.72
Rot. Bonds6

About 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione

3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 4962825) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
PubChem CID4962825
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H21ClN4O2/c1-12(2)8-9-22-14(10-19)20-16-15(22)17(24)21-18(25)23(16)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,24,25)
InChIKeyDWMRPIUUAXUEDA-UHFFFAOYSA-N
XLogP2.72
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 55842482
3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3655135
3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione
CID 23940334
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
CID 124905387
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione (CID 4962825) is 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is DWMRPIUUAXUEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12(2)8-9-22-14(10-19)20-16-15(22)17(24)21-18(25)23(16)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,24,25).
What are the key properties of 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 360.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 4962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).