6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C20H23N5O4 — CID 4886894

IUPAC6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(CCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1OC
InChIInChI=1S/C20H23N5O4/c1-11-12(2)25-16-17(23(3)20(27)22-18(16)26)21-19(25)24(11)9-8-13-6-7-14(28-4)15(10-13)29-5/h6-7,10H,8-9H2,1-5H3,(H,22,26,27)
InChIKeyYDGICSCLXGOZFY-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.55
Rot. Bonds5

About 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4886894) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4886894
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(CCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1OC
InChIInChI=1S/C20H23N5O4/c1-11-12(2)25-16-17(23(3)20(27)22-18(16)26)21-19(25)24(11)9-8-13-6-7-14(28-4)15(10-13)29-5/h6-7,10H,8-9H2,1-5H3,(H,22,26,27)
InChIKeyYDGICSCLXGOZFY-UHFFFAOYSA-N
XLogP1.55
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 17495719
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16626795
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107967
6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484896
6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 18289612
6-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1044492
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4859535
3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 4886894) is 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccc(CCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YDGICSCLXGOZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-12(2)25-16-17(23(3)20(27)22-18(16)26)21-19(25)24(11)9-8-13-6-7-14(28-4)15(10-13)29-5/h6-7,10H,8-9H2,1-5H3,(H,22,26,27).
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 397.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4886894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).