6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione

C20H13ClFN5O2 — CID 16812064

IUPAC6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n(-c3ccc(Cl)cc3)c(-c3ccc(F)cc3)cn21
InChIInChI=1S/C20H13ClFN5O2/c1-25-17-16(18(28)24-20(25)29)26-10-15(11-2-6-13(22)7-3-11)27(19(26)23-17)14-8-4-12(21)5-9-14/h2-10H,1H3,(H,24,28,29)
InChIKeyWLMBELCATLFPQD-UHFFFAOYSA-N
MW409.81 g/mol
LogP3.12
Rot. Bonds2

About 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione

6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16812064) has the molecular formula C20H13ClFN5O2 and a molecular weight of 409.81 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16812064
Molecular FormulaC20H13ClFN5O2
Molecular Weight409.81 g/mol
Exact Mass409.07
IUPAC Name6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n(-c3ccc(Cl)cc3)c(-c3ccc(F)cc3)cn21
InChIInChI=1S/C20H13ClFN5O2/c1-25-17-16(18(28)24-20(25)29)26-10-15(11-2-6-13(22)7-3-11)27(19(26)23-17)14-8-4-12(21)5-9-14/h2-10H,1H3,(H,24,28,29)
InChIKeyWLMBELCATLFPQD-UHFFFAOYSA-N
XLogP3.12
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione (CID 16812064) is 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)[nH]c(=O)c2c1nc1n(-c3ccc(Cl)cc3)c(-c3ccc(F)cc3)cn21.
What is the InChIKey of 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WLMBELCATLFPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O2/c1-25-17-16(18(28)24-20(25)29)26-10-15(11-2-6-13(22)7-3-11)27(19(26)23-17)14-8-4-12(21)5-9-14/h2-10H,1H3,(H,24,28,29).
What are the key properties of 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 409.81 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).