6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C23H20FN5O2 — CID 16812097

IUPAC6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1C
InChIInChI=1S/C23H20FN5O2/c1-13-6-5-7-17(14(13)2)29-18(15-8-10-16(24)11-9-15)12-28-19-20(25-22(28)29)26(3)23(31)27(4)21(19)30/h5-12H,1-4H3
InChIKeyFPCMMZUPFWDJPL-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.10
Rot. Bonds2

About 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16812097) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16812097
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1C
InChIInChI=1S/C23H20FN5O2/c1-13-6-5-7-17(14(13)2)29-18(15-8-10-16(24)11-9-15)12-28-19-20(25-22(28)29)26(3)23(31)27(4)21(19)30/h5-12H,1-4H3
InChIKeyFPCMMZUPFWDJPL-UHFFFAOYSA-N
XLogP3.10
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16812097) is 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1C.
What is the InChIKey of 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FPCMMZUPFWDJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-6-5-7-17(14(13)2)29-18(15-8-10-16(24)11-9-15)12-28-19-20(25-22(28)29)26(3)23(31)27(4)21(19)30/h5-12H,1-4H3.
What are the key properties of 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).