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

C22H17ClFN5O2 — CID 16812091

IUPAC6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(Cl)cccc1-n1c(-c2ccc(F)cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H17ClFN5O2/c1-12-15(23)5-4-6-16(12)29-17(13-7-9-14(24)10-8-13)11-28-18-19(25-21(28)29)26(2)22(31)27(3)20(18)30/h4-11H,1-3H3
InChIKeyRJPTWILLSWTINH-UHFFFAOYSA-N
MW437.86 g/mol
LogP3.44
Rot. Bonds2

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

6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16812091) has the molecular formula C22H17ClFN5O2 and a molecular weight of 437.86 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16812091
Molecular FormulaC22H17ClFN5O2
Molecular Weight437.86 g/mol
Exact Mass437.11
IUPAC Name6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(Cl)cccc1-n1c(-c2ccc(F)cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H17ClFN5O2/c1-12-15(23)5-4-6-16(12)29-17(13-7-9-14(24)10-8-13)11-28-18-19(25-21(28)29)26(2)22(31)27(3)20(18)30/h4-11H,1-3H3
InChIKeyRJPTWILLSWTINH-UHFFFAOYSA-N
XLogP3.44
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16812091) is 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(Cl)cccc1-n1c(-c2ccc(F)cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RJPTWILLSWTINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2/c1-12-15(23)5-4-6-16(12)29-17(13-7-9-14(24)10-8-13)11-28-18-19(25-21(28)29)26(2)22(31)27(3)20(18)30/h4-11H,1-3H3.
What are the key properties of 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 437.86 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).