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

C23H23ClN4O2 — CID 46047516

IUPAC7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H23ClN4O2/c1-15(2)12-27-22(29)20-21(28(23(27)30)19-9-7-16(3)8-10-19)25-14-26(20)13-17-5-4-6-18(24)11-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyDBBNIHNOWLQKAP-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.02
Rot. Bonds5

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

7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione (PubChem CID 46047516) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
PubChem CID46047516
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H23ClN4O2/c1-15(2)12-27-22(29)20-21(28(23(27)30)19-9-7-16(3)8-10-19)25-14-26(20)13-17-5-4-6-18(24)11-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyDBBNIHNOWLQKAP-UHFFFAOYSA-N
XLogP4.02
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518
4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 83288299
1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
CID 46047055
3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853153

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione (CID 46047516) is 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione is Cc1ccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione?
The InChIKey is DBBNIHNOWLQKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-15(2)12-27-22(29)20-21(28(23(27)30)19-9-7-16(3)8-10-19)25-14-26(20)13-17-5-4-6-18(24)11-17/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione has a molecular weight of 422.92 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 46047516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).