4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C26H29N5O2 — CID 73283007

IUPAC4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(Cc2ccc(C)cc2)C(=O)N3C)N1Cc1ccc(C)cc1
InChIInChI=1S/C26H29N5O2/c1-16-6-10-20(11-7-16)14-29-18(3)19(4)31-22-23(27-25(29)31)28(5)26(33)30(24(22)32)15-21-12-8-17(2)9-13-21/h6-13,22-23H,14-15H2,1-5H3
InChIKeyDRSWZSMAFDSWAN-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.83
Rot. Bonds4

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

4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73283007) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73283007
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(Cc2ccc(C)cc2)C(=O)N3C)N1Cc1ccc(C)cc1
InChIInChI=1S/C26H29N5O2/c1-16-6-10-20(11-7-16)14-29-18(3)19(4)31-22-23(27-25(29)31)28(5)26(33)30(24(22)32)15-21-12-8-17(2)9-13-21/h6-13,22-23H,14-15H2,1-5H3
InChIKeyDRSWZSMAFDSWAN-UHFFFAOYSA-N
XLogP3.83
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320
2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280413
4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283809
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 74526103
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78415283
4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73283827
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 167997006
6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280128
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73283007) is 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(Cc2ccc(C)cc2)C(=O)N3C)N1Cc1ccc(C)cc1.
What is the InChIKey of 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DRSWZSMAFDSWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-6-10-20(11-7-16)14-29-18(3)19(4)31-22-23(27-25(29)31)28(5)26(33)30(24(22)32)15-21-12-8-17(2)9-13-21/h6-13,22-23H,14-15H2,1-5H3.
What are the key properties of 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 443.55 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73283007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).