6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C20H25N5O4 — CID 78413587

IUPAC6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccccc1N1C(C)=CN2C1=NC1C2C(=O)N(CCCO)C(=O)N1C
InChIInChI=1S/C20H25N5O4/c1-4-29-15-9-6-5-8-14(15)25-13(2)12-24-16-17(21-19(24)25)22(3)20(28)23(18(16)27)10-7-11-26/h5-6,8-9,12,16-17,26H,4,7,10-11H2,1-3H3
InChIKeyJDMVGNBIHKKYLX-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.41
Rot. Bonds6

About 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78413587) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78413587
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccccc1N1C(C)=CN2C1=NC1C2C(=O)N(CCCO)C(=O)N1C
InChIInChI=1S/C20H25N5O4/c1-4-29-15-9-6-5-8-14(15)25-13(2)12-24-16-17(21-19(24)25)22(3)20(28)23(18(16)27)10-7-11-26/h5-6,8-9,12,16-17,26H,4,7,10-11H2,1-3H3
InChIKeyJDMVGNBIHKKYLX-UHFFFAOYSA-N
XLogP1.41
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281527
2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507921
6-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281617
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73280981
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413554
6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283319
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327540
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413610
6-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327341

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78413587) is 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCOc1ccccc1N1C(C)=CN2C1=NC1C2C(=O)N(CCCO)C(=O)N1C.
What is the InChIKey of 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JDMVGNBIHKKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-4-29-15-9-6-5-8-14(15)25-13(2)12-24-16-17(21-19(24)25)22(3)20(28)23(18(16)27)10-7-11-26/h5-6,8-9,12,16-17,26H,4,7,10-11H2,1-3H3.
What are the key properties of 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 399.45 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78413587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).