8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C23H20FN5O2 — CID 3803948

IUPAC8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCc1c(-c2ccccc2)n(-c2cccc(F)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C23H20FN5O2/c1-4-17-18(14-9-6-5-7-10-14)28(16-12-8-11-15(24)13-16)22-25-20-19(29(17)22)21(30)27(3)23(31)26(20)2/h5-13H,4H2,1-3H3
InChIKeyZGIROYZEZHDEOR-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.04
Rot. Bonds3

About 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3803948) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3803948
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCc1c(-c2ccccc2)n(-c2cccc(F)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C23H20FN5O2/c1-4-17-18(14-9-6-5-7-10-14)28(16-12-8-11-15(24)13-16)22-25-20-19(29(17)22)21(30)27(3)23(31)26(20)2/h5-13H,4H2,1-3H3
InChIKeyZGIROYZEZHDEOR-UHFFFAOYSA-N
XLogP3.04
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 3803948) is 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCc1c(-c2ccccc2)n(-c2cccc(F)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12.
What is the InChIKey of 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZGIROYZEZHDEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-4-17-18(14-9-6-5-7-10-14)28(16-12-8-11-15(24)13-16)22-25-20-19(29(17)22)21(30)27(3)23(31)26(20)2/h5-13H,4H2,1-3H3.
What are the key properties of 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3803948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).