7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione

C26H19Cl2FN4O2 — CID 46062241

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C26H19Cl2FN4O2/c27-21-11-6-18(14-22(21)28)15-31-16-30-24-23(31)25(34)32(13-12-17-4-2-1-3-5-17)26(35)33(24)20-9-7-19(29)8-10-20/h1-11,14,16H,12-13,15H2
InChIKeyPMGIZUBEBJJFSC-UHFFFAOYSA-N
MW509.37 g/mol
LogP5.09
Rot. Bonds6

About 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione (PubChem CID 46062241) has the molecular formula C26H19Cl2FN4O2 and a molecular weight of 509.37 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
PubChem CID46062241
Molecular FormulaC26H19Cl2FN4O2
Molecular Weight509.37 g/mol
Exact Mass508.09
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C26H19Cl2FN4O2/c27-21-11-6-18(14-22(21)28)15-31-16-30-24-23(31)25(34)32(13-12-17-4-2-1-3-5-17)26(35)33(24)20-9-7-19(29)8-10-20/h1-11,14,16H,12-13,15H2
InChIKeyPMGIZUBEBJJFSC-UHFFFAOYSA-N
XLogP5.09
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione (CID 46062241) is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione is O=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c(=O)n1CCc1ccccc1.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione?
The InChIKey is PMGIZUBEBJJFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O2/c27-21-11-6-18(14-22(21)28)15-31-16-30-24-23(31)25(34)32(13-12-17-4-2-1-3-5-17)26(35)33(24)20-9-7-19(29)8-10-20/h1-11,14,16H,12-13,15H2.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione has a molecular weight of 509.37 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 46062241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).