6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C24H31N5O3 — CID 74536249

IUPAC6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCN1C(=O)C2C(N=C3N(c4ccc(C(C)=O)cc4)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C24H31N5O3/c1-6-7-8-9-14-27-22(31)20-21(26(5)24(27)32)25-23-28(15(2)16(3)29(20)23)19-12-10-18(11-13-19)17(4)30/h10-13,20-21H,6-9,14H2,1-5H3
InChIKeyFYLRMZHBGVLWPG-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.80
Rot. Bonds7

About 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 74536249) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID74536249
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCN1C(=O)C2C(N=C3N(c4ccc(C(C)=O)cc4)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C24H31N5O3/c1-6-7-8-9-14-27-22(31)20-21(26(5)24(27)32)25-23-28(15(2)16(3)29(20)23)19-12-10-18(11-13-19)17(4)30/h10-13,20-21H,6-9,14H2,1-5H3
InChIKeyFYLRMZHBGVLWPG-UHFFFAOYSA-N
XLogP3.80
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369942
6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413685
2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78413710
6-(4-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305219
6-(3-methoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280997
ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73284396
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 78413709
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281426
6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320
6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280894
6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413533

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 74536249) is 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCCCN1C(=O)C2C(N=C3N(c4ccc(C(C)=O)cc4)C(C)=C(C)N32)N(C)C1=O.
What is the InChIKey of 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FYLRMZHBGVLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-6-7-8-9-14-27-22(31)20-21(26(5)24(27)32)25-23-28(15(2)16(3)29(20)23)19-12-10-18(11-13-19)17(4)30/h10-13,20-21H,6-9,14H2,1-5H3.
What are the key properties of 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 437.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 74536249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).