7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C23H20BrN5O3 — CID 3632003

IUPAC7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O
InChIInChI=1S/C23H20BrN5O3/c1-26-20-19(21(31)27(2)23(26)32)29-12-17(14-8-10-16(24)11-9-14)28(22(29)25-20)13-18(30)15-6-4-3-5-7-15/h3-12,18,30H,13H2,1-2H3
InChIKeyXSZWITWRVJOJEO-UHFFFAOYSA-N
MW494.35 g/mol
LogP2.85
Rot. Bonds4

About 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3632003) has the molecular formula C23H20BrN5O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3632003
Molecular FormulaC23H20BrN5O3
Molecular Weight494.35 g/mol
Exact Mass493.07
IUPAC Name7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O
InChIInChI=1S/C23H20BrN5O3/c1-26-20-19(21(31)27(2)23(26)32)29-12-17(14-8-10-16(24)11-9-14)28(22(29)25-20)13-18(30)15-6-4-3-5-7-15/h3-12,18,30H,13H2,1-2H3
InChIKeyXSZWITWRVJOJEO-UHFFFAOYSA-N
XLogP2.85
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 3632003) is 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O.
What is the InChIKey of 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XSZWITWRVJOJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3/c1-26-20-19(21(31)27(2)23(26)32)29-12-17(14-8-10-16(24)11-9-14)28(22(29)25-20)13-18(30)15-6-4-3-5-7-15/h3-12,18,30H,13H2,1-2H3.
What are the key properties of 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 494.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3632003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).