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

C27H30BrN5O2 — CID 3343126

IUPAC6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCC45CC6CC(CC(C6)C4)C5)c(-c4ccc(Br)cc4)cn23)n(C)c1=O
InChIInChI=1S/C27H30BrN5O2/c1-30-23-22(24(34)31(2)26(30)35)33-15-21(19-3-5-20(28)6-4-19)32(25(33)29-23)8-7-27-12-16-9-17(13-27)11-18(10-16)14-27/h3-6,15-18H,7-14H2,1-2H3
InChIKeyTUDVTTVANOMJDB-UHFFFAOYSA-N
MW536.47 g/mol
LogP4.72
Rot. Bonds4

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

6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3343126) has the molecular formula C27H30BrN5O2 and a molecular weight of 536.47 g/mol. Its IUPAC name is 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3343126
Molecular FormulaC27H30BrN5O2
Molecular Weight536.47 g/mol
Exact Mass535.16
IUPAC Name6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCC45CC6CC(CC(C6)C4)C5)c(-c4ccc(Br)cc4)cn23)n(C)c1=O
InChIInChI=1S/C27H30BrN5O2/c1-30-23-22(24(34)31(2)26(30)35)33-15-21(19-3-5-20(28)6-4-19)32(25(33)29-23)8-7-27-12-16-9-17(13-27)11-18(10-16)14-27/h3-6,15-18H,7-14H2,1-2H3
InChIKeyTUDVTTVANOMJDB-UHFFFAOYSA-N
XLogP4.72
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3632003
6-[2-(dimethylamino)ethyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 91901205
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3295685
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3815397
2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 4035502
6-(4-bromophenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892656
6-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3738407
6-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1044492
2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione
CID 40908099
7-(4-fluorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 1046211

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 3343126) is 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCC45CC6CC(CC(C6)C4)C5)c(-c4ccc(Br)cc4)cn23)n(C)c1=O.
What is the InChIKey of 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is TUDVTTVANOMJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O2/c1-30-23-22(24(34)31(2)26(30)35)33-15-21(19-3-5-20(28)6-4-19)32(25(33)29-23)8-7-27-12-16-9-17(13-27)11-18(10-16)14-27/h3-6,15-18H,7-14H2,1-2H3.
What are the key properties of 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 536.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3343126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).