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

C21H22ClN5O2 — CID 156593011

IUPAC8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione
SMILESCc1ccccc1CN1/C(=N/Cc2ccccc2Cl)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H22ClN5O2/c1-13-7-3-4-9-15(13)12-27-17-18(26(2)21(29)25-19(17)28)24-20(27)23-11-14-8-5-6-10-16(14)22/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)(H,25,28,29)
InChIKeyPBEICKMYBYNMGQ-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.49
Rot. Bonds4

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

8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 156593011) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione
PubChem CID156593011
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione
SMILESCc1ccccc1CN1/C(=N/Cc2ccccc2Cl)NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H22ClN5O2/c1-13-7-3-4-9-15(13)12-27-17-18(26(2)21(29)25-19(17)28)24-20(27)23-11-14-8-5-6-10-16(14)22/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)(H,25,28,29)
InChIKeyPBEICKMYBYNMGQ-UHFFFAOYSA-N
XLogP2.49
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137264840
8-[(4-methoxyphenyl)methylimino]-3-methyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167997893
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
8-(3-methoxypropylimino)-3-methyl-7-(2-phenoxyethyl)-5,9-dihydro-4H-purine-2,6-dione
CID 167998804
3-methyl-7-phenacyl-8-(2-phenylethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 156591747
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78212574
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione
CID 78203633

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione (CID 156593011) is 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione is Cc1ccccc1CN1/C(=N/Cc2ccccc2Cl)NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is PBEICKMYBYNMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-13-7-3-4-9-15(13)12-27-17-18(26(2)21(29)25-19(17)28)24-20(27)23-11-14-8-5-6-10-16(14)22/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)(H,25,28,29).
What are the key properties of 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione?
8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 411.89 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 156593011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).