2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C21H27N5O2 — CID 78507921

IUPAC2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCN1C(=O)C2C(N=C3N(c4cccc(C)c4C)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C21H27N5O2/c1-6-7-11-24-19(27)17-18(23(5)21(24)28)22-20-25(17)12-14(3)26(20)16-10-8-9-13(2)15(16)4/h8-10,12,17-18H,6-7,11H2,1-5H3
InChIKeyQSFNYQHLBPJTAX-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.05
Rot. Bonds4

About 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78507921) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78507921
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCN1C(=O)C2C(N=C3N(c4cccc(C)c4C)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C21H27N5O2/c1-6-7-11-24-19(27)17-18(23(5)21(24)28)22-20-25(17)12-14(3)26(20)16-10-8-9-13(2)15(16)4/h8-10,12,17-18H,6-7,11H2,1-5H3
InChIKeyQSFNYQHLBPJTAX-UHFFFAOYSA-N
XLogP3.05
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413554
6-(2,3-dimethylphenyl)-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328560
6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281527
6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281617
2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507931
6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413587
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425
methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73280981
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413610
6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284242
6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413566

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78507921) is 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCN1C(=O)C2C(N=C3N(c4cccc(C)c4C)C(C)=CN32)N(C)C1=O.
What is the InChIKey of 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is QSFNYQHLBPJTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-6-7-11-24-19(27)17-18(23(5)21(24)28)22-20-25(17)12-14(3)26(20)16-10-8-9-13(2)15(16)4/h8-10,12,17-18H,6-7,11H2,1-5H3.
What are the key properties of 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78507921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).