1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione

C26H21N5O4 — CID 42863008

IUPAC1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3c2ncn3Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H21N5O4/c1-18-6-5-9-22(14-18)30-24-23(25(32)29(26(30)33)16-19-7-3-2-4-8-19)28(17-27-24)15-20-10-12-21(13-11-20)31(34)35/h2-14,17H,15-16H2,1H3
InChIKeyAEYPOLJGRLSKII-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.66
Rot. Bonds6

About 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione

1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 42863008) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
PubChem CID42863008
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3c2ncn3Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H21N5O4/c1-18-6-5-9-22(14-18)30-24-23(25(32)29(26(30)33)16-19-7-3-2-4-8-19)28(17-27-24)15-20-10-12-21(13-11-20)31(34)35/h2-14,17H,15-16H2,1H3
InChIKeyAEYPOLJGRLSKII-UHFFFAOYSA-N
XLogP3.66
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
CID 42853089
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
1-(2-methoxyethyl)-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 42863003

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione (CID 42863008) is 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione is Cc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3c2ncn3Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is AEYPOLJGRLSKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-18-6-5-9-22(14-18)30-24-23(25(32)29(26(30)33)16-19-7-3-2-4-8-19)28(17-27-24)15-20-10-12-21(13-11-20)31(34)35/h2-14,17H,15-16H2,1H3.
What are the key properties of 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 467.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 42863008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).