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

C23H20FN5O3 — CID 4890214

IUPAC2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C23H20FN5O3/c1-14-12-27-19-20(25-22(27)29(14)17-6-4-5-7-18(17)32-3)26(2)23(31)28(21(19)30)13-15-8-10-16(24)11-9-15/h4-12H,13H2,1-3H3
InChIKeyCWUVSGLYBVMUDJ-UHFFFAOYSA-N
MW433.44 g/mol
LogP2.64
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4890214) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4890214
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C23H20FN5O3/c1-14-12-27-19-20(25-22(27)29(14)17-6-4-5-7-18(17)32-3)26(2)23(31)28(21(19)30)13-15-8-10-16(24)11-9-15/h4-12H,13H2,1-3H3
InChIKeyCWUVSGLYBVMUDJ-UHFFFAOYSA-N
XLogP2.64
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

2-ethyl-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16797995
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623898
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
4,7-dimethyl-6-(2-propoxyphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7586071
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 3163018
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
2,4,7-trimethyl-6-[2-(2-methylpropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 7586077
2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484837
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 4890214) is 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is CWUVSGLYBVMUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-14-12-27-19-20(25-22(27)29(14)17-6-4-5-7-18(17)32-3)26(2)23(31)28(21(19)30)13-15-8-10-16(24)11-9-15/h4-12H,13H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 433.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4890214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).