8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione

C20H20ClN5O2 — CID 137264840

IUPAC8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N/C(=N\Cc1ccccc1)N2Cc1ccccc1Cl
InChIInChI=1S/C20H20ClN5O2/c1-25-17-16(18(27)24-20(25)28)26(12-14-9-5-6-10-15(14)21)19(23-17)22-11-13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3,(H,22,23)(H,24,27,28)
InChIKeyVBEIRNVISUKSCZ-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.18
Rot. Bonds4

About 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione

8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 137264840) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
PubChem CID137264840
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N/C(=N\Cc1ccccc1)N2Cc1ccccc1Cl
InChIInChI=1S/C20H20ClN5O2/c1-25-17-16(18(27)24-20(25)28)26(12-14-9-5-6-10-15(14)21)19(23-17)22-11-13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3,(H,22,23)(H,24,27,28)
InChIKeyVBEIRNVISUKSCZ-UHFFFAOYSA-N
XLogP2.18
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione
CID 156593011
8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167997893
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 156591747
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
8-ethylimino-7-(2-hydroxyethyl)-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137257980
1-[(2-chlorophenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 64874852
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892
1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 135402385
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165

Frequently Asked Questions

What is the IUPAC name of 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione (CID 137264840) is 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione is CN1C(=O)NC(=O)C2C1N/C(=N\Cc1ccccc1)N2Cc1ccccc1Cl.
What is the InChIKey of 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is VBEIRNVISUKSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-25-17-16(18(27)24-20(25)28)26(12-14-9-5-6-10-15(14)21)19(23-17)22-11-13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3,(H,22,23)(H,24,27,28).
What are the key properties of 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione?
8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 397.87 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 137264840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).