6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione

C22H25N5O3 — CID 6484917

IUPAC6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)C(C)n1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C22H25N5O3/c1-11-8-9-12(2)17(10-11)25-13(3)14(4)26-18-19(23-21(25)26)24(7)22(30)27(20(18)29)15(5)16(6)28/h8-10,15H,1-7H3
InChIKeyDDPUXEPRDDTOMI-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.52
Rot. Bonds3

About 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione

6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 6484917) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
PubChem CID6484917
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)C(C)n1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C22H25N5O3/c1-11-8-9-12(2)17(10-11)25-13(3)14(4)26-18-19(23-21(25)26)24(7)22(30)27(20(18)29)15(5)16(6)28/h8-10,15H,1-7H3
InChIKeyDDPUXEPRDDTOMI-UHFFFAOYSA-N
XLogP2.52
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (CID 6484917) is 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is CC(=O)C(C)n1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is DDPUXEPRDDTOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-11-8-9-12(2)17(10-11)25-13(3)14(4)26-18-19(23-21(25)26)24(7)22(30)27(20(18)29)15(5)16(6)28/h8-10,15H,1-7H3.
What are the key properties of 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 407.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6484917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).