6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C25H25N5O3 — CID 16623561

IUPAC6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C25H25N5O3/c1-16-12-17(2)14-19(13-16)30-20(18-8-6-5-7-9-18)15-29-21-22(26-24(29)30)27(3)25(32)28(23(21)31)10-11-33-4/h5-9,12-15H,10-11H2,1-4H3
InChIKeyHBZWFYMDQKBGNO-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.07
Rot. Bonds5

About 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623561) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623561
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C25H25N5O3/c1-16-12-17(2)14-19(13-16)30-20(18-8-6-5-7-9-18)15-29-21-22(26-24(29)30)27(3)25(32)28(23(21)31)10-11-33-4/h5-9,12-15H,10-11H2,1-4H3
InChIKeyHBZWFYMDQKBGNO-UHFFFAOYSA-N
XLogP3.07
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16623561) is 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is COCCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is HBZWFYMDQKBGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-12-17(2)14-19(13-16)30-20(18-8-6-5-7-9-18)15-29-21-22(26-24(29)30)27(3)25(32)28(23(21)31)10-11-33-4/h5-9,12-15H,10-11H2,1-4H3.
What are the key properties of 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 443.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).