2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C22H29N5O2 — CID 5091688

IUPAC2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O2/c1-4-5-6-7-8-13-27-20(28)18-19(24(3)22(27)29)23-21-25(14-15-26(18)21)17-11-9-16(2)10-12-17/h9-12H,4-8,13-15H2,1-3H3
InChIKeyBKCLIWOILCHCEQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.33
Rot. Bonds7

About 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 5091688) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID5091688
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O2/c1-4-5-6-7-8-13-27-20(28)18-19(24(3)22(27)29)23-21-25(14-15-26(18)21)17-11-9-16(2)10-12-17/h9-12H,4-8,13-15H2,1-3H3
InChIKeyBKCLIWOILCHCEQ-UHFFFAOYSA-N
XLogP3.33
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018337
6-(4-methoxyphenyl)-4-methyl-2-octyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3097602
1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3267243
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011109
(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011108
9-(3,4-dimethylphenyl)-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3383441
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 44893780
9-(4-bromophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626447
(7R)-9-(4-chlorophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151460
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 98213810
ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate
CID 652214

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 5091688) is 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O.
What is the InChIKey of 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is BKCLIWOILCHCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-5-6-7-8-13-27-20(28)18-19(24(3)22(27)29)23-21-25(14-15-26(18)21)17-11-9-16(2)10-12-17/h9-12H,4-8,13-15H2,1-3H3.
What are the key properties of 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 395.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 5091688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).