2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione

C19H19N5O4 — CID 6485497

IUPAC2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C19H19N5O4/c1-11-9-23-15-16(21(3)19(27)22(4)17(15)26)20-18(23)24(11)13-7-5-6-8-14(13)28-10-12(2)25/h5-9H,10H2,1-4H3
InChIKeyIPYKFQICNODJJZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.95
Rot. Bonds4

About 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione

2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 6485497) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID6485497
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C19H19N5O4/c1-11-9-23-15-16(21(3)19(27)22(4)17(15)26)20-18(23)24(11)13-7-5-6-8-14(13)28-10-12(2)25/h5-9H,10H2,1-4H3
InChIKeyIPYKFQICNODJJZ-UHFFFAOYSA-N
XLogP0.95
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
CID 7586079
ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
CID 7586080
2,4,7-trimethyl-6-[2-(2-methylpropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 7586077
2,4,7-trimethyl-6-[2-[(E)-3-phenylprop-2-enoxy]phenyl]purino[7,8-a]imidazole-1,3-dione
CID 41365689
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484837
4,7-dimethyl-6-(2-propoxyphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7586071
2-ethyl-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16797995
6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
CID 7214024
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4890214
6-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4655266

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione (CID 6485497) is 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione is CC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is IPYKFQICNODJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-11-9-23-15-16(21(3)19(27)22(4)17(15)26)20-18(23)24(11)13-7-5-6-8-14(13)28-10-12(2)25/h5-9H,10H2,1-4H3.
What are the key properties of 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 381.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6485497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).