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

C23H23ClN4O2 — CID 46047304

IUPAC3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(CC(C)C)c(=O)n3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H23ClN4O2/c1-15(2)12-27-22(29)20-21(28(23(27)30)19-9-7-18(24)8-10-19)25-14-26(20)13-17-6-4-5-16(3)11-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyFWOKGEPBNIFGSB-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.02
Rot. Bonds5

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

3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione (PubChem CID 46047304) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
PubChem CID46047304
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(CC(C)C)c(=O)n3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H23ClN4O2/c1-15(2)12-27-22(29)20-21(28(23(27)30)19-9-7-18(24)8-10-19)25-14-26(20)13-17-6-4-5-16(3)11-17/h4-11,14-15H,12-13H2,1-3H3
InChIKeyFWOKGEPBNIFGSB-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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione (CID 46047304) is 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione is Cc1cccc(Cn2cnc3c2c(=O)n(CC(C)C)c(=O)n3-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The InChIKey is FWOKGEPBNIFGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-15(2)12-27-22(29)20-21(28(23(27)30)19-9-7-18(24)8-10-19)25-14-26(20)13-17-6-4-5-16(3)11-17/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-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 3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 46047304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).