6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione

C21H25N5O3 — CID 4899896

IUPAC6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cn2c(C)cn3c4c(=O)n(CC(C)C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C21H25N5O3/c1-13(2)10-26-19(27)17-18(23(4)21(26)28)22-20-24(14(3)11-25(17)20)12-15-6-8-16(29-5)9-7-15/h6-9,11,13H,10,12H2,1-5H3
InChIKeyISWFGCUSWSIOSK-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.17
Rot. Bonds5

About 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione

6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4899896) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID4899896
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cn2c(C)cn3c4c(=O)n(CC(C)C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C21H25N5O3/c1-13(2)10-26-19(27)17-18(23(4)21(26)28)22-20-24(14(3)11-25(17)20)12-15-6-8-16(29-5)9-7-15/h6-9,11,13H,10,12H2,1-5H3
InChIKeyISWFGCUSWSIOSK-UHFFFAOYSA-N
XLogP2.17
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615712
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418053
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
6-ethyl-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16615714
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
6-cyclohexyl-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4885633
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4890214

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione (CID 4899896) is 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione is COc1ccc(Cn2c(C)cn3c4c(=O)n(CC(C)C)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is ISWFGCUSWSIOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13(2)10-26-19(27)17-18(23(4)21(26)28)22-20-24(14(3)11-25(17)20)12-15-6-8-16(29-5)9-7-15/h6-9,11,13H,10,12H2,1-5H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione?
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4899896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).