6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C27H29N5O4 — CID 1044582

IUPAC6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(CCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC
InChIInChI=1S/C27H29N5O4/c1-5-35-21-13-12-18(16-22(21)36-6-2)14-15-31-20(19-10-8-7-9-11-19)17-32-23-24(28-26(31)32)29(3)27(34)30(4)25(23)33/h7-13,16-17H,5-6,14-15H2,1-4H3
InChIKeyDHMMKFFRZCGIOT-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.39
Rot. Bonds8

About 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1044582) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID1044582
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(CCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC
InChIInChI=1S/C27H29N5O4/c1-5-35-21-13-12-18(16-22(21)36-6-2)14-15-31-20(19-10-8-7-9-11-19)17-32-23-24(28-26(31)32)29(3)27(34)30(4)25(23)33/h7-13,16-17H,5-6,14-15H2,1-4H3
InChIKeyDHMMKFFRZCGIOT-UHFFFAOYSA-N
XLogP3.39
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

6-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1044492
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
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4585365
6-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3738407
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44513277
6-[(2R)-2-hydroxy-2-phenylethyl]-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1046095
6-[2-(dimethylamino)ethyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 91901205
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3295685
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
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-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 1044582) is 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCOc1ccc(CCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC.
What is the InChIKey of 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DHMMKFFRZCGIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-5-35-21-13-12-18(16-22(21)36-6-2)14-15-31-20(19-10-8-7-9-11-19)17-32-23-24(28-26(31)32)29(3)27(34)30(4)25(23)33/h7-13,16-17H,5-6,14-15H2,1-4H3.
What are the key properties of 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 487.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1044582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).