8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C22H22ClN5O2 — CID 4874740

IUPAC8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(NCc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H22ClN5O2/c1-14-4-6-16(7-5-14)13-28-18-19(26(2)22(30)27(3)20(18)29)25-21(28)24-12-15-8-10-17(23)11-9-15/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyMZZMBWZRKPQRNG-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.06
Rot. Bonds5

About 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 4874740) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID4874740
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(NCc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H22ClN5O2/c1-14-4-6-16(7-5-14)13-28-18-19(26(2)22(30)27(3)20(18)29)25-21(28)24-12-15-8-10-17(23)11-9-15/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyMZZMBWZRKPQRNG-UHFFFAOYSA-N
XLogP3.06
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
CID 4874759

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 4874740) is 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(NCc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is MZZMBWZRKPQRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-14-4-6-16(7-5-14)13-28-18-19(26(2)22(30)27(3)20(18)29)25-21(28)24-12-15-8-10-17(23)11-9-15/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 423.90 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 4874740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).