3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione

C22H20ClN5O4 — CID 3901230

IUPAC3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H20ClN5O4/c1-13(2)11-26-18-20(24-19(26)16-10-15(28(31)32)8-9-17(16)23)27(22(30)25-21(18)29)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,25,29,30)
InChIKeyRPJWRECVJHBARY-UHFFFAOYSA-N
MW453.89 g/mol
LogP3.82
Rot. Bonds6

About 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione

3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 3901230) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione
PubChem CID3901230
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H20ClN5O4/c1-13(2)11-26-18-20(24-19(26)16-10-15(28(31)32)8-9-17(16)23)27(22(30)25-21(18)29)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,25,29,30)
InChIKeyRPJWRECVJHBARY-UHFFFAOYSA-N
XLogP3.82
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione (CID 3901230) is 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is RPJWRECVJHBARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-13(2)11-26-18-20(24-19(26)16-10-15(28(31)32)8-9-17(16)23)27(22(30)25-21(18)29)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,25,29,30).
What are the key properties of 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione?
3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 453.89 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(2-chloro-5-nitrophenyl)-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 3901230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).