6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C21H25N5O2 — CID 3790076

IUPAC6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2)c(CC)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C21H25N5O2/c1-5-7-13-25-16(14-11-9-8-10-12-14)15(6-2)26-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h8-12H,5-7,13H2,1-4H3
InChIKeyMXHFTGAKAIELKJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.72
Rot. Bonds5

About 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3790076) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3790076
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2)c(CC)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C21H25N5O2/c1-5-7-13-25-16(14-11-9-8-10-12-14)15(6-2)26-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h8-12H,5-7,13H2,1-4H3
InChIKeyMXHFTGAKAIELKJ-UHFFFAOYSA-N
XLogP2.72
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1205188
8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
CID 16765140
8-ethyl-6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16762575
6-(3-chlorophenyl)-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1045820
8-ethyl-6-(3-fluorophenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3803948
8-ethyl-2,4-dimethyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 558330
2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
CID 26433791
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3815397
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700

Frequently Asked Questions

What is the IUPAC name of 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 3790076) is 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(-c2ccccc2)c(CC)n2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is MXHFTGAKAIELKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-5-7-13-25-16(14-11-9-8-10-12-14)15(6-2)26-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h8-12H,5-7,13H2,1-4H3.
What are the key properties of 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 379.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3790076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).