6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C22H18ClN5O2 — CID 5302343

IUPAC6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(-c2ccccc2)n(-c2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C22H18ClN5O2/c1-13-17(14-7-5-4-6-8-14)28(16-11-9-15(23)10-12-16)21-24-19-18(27(13)21)20(29)26(3)22(30)25(19)2/h4-12H,1-3H3
InChIKeyLFEMDILFXGGXJP-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.30
Rot. Bonds2

About 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 5302343) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID5302343
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(-c2ccccc2)n(-c2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C22H18ClN5O2/c1-13-17(14-7-5-4-6-8-14)28(16-11-9-15(23)10-12-16)21-24-19-18(27(13)21)20(29)26(3)22(30)25(19)2/h4-12H,1-3H3
InChIKeyLFEMDILFXGGXJP-UHFFFAOYSA-N
XLogP3.30
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 5302343) is 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cc1c(-c2ccccc2)n(-c2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12.
What is the InChIKey of 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LFEMDILFXGGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-13-17(14-7-5-4-6-8-14)28(16-11-9-15(23)10-12-16)21-24-19-18(27(13)21)20(29)26(3)22(30)25(19)2/h4-12H,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 419.87 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 5302343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).