1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

C28H26N6O3 — CID 74525887

IUPAC1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCc1ccccc1CN1c2nnc(-c3ccc(OCc4ccccc4)cc3)n2C2C1C(=O)NC(=O)N2C
InChIInChI=1S/C28H26N6O3/c1-18-8-6-7-11-21(18)16-33-23-25(35)29-28(36)32(2)26(23)34-24(30-31-27(33)34)20-12-14-22(15-13-20)37-17-19-9-4-3-5-10-19/h3-15,23,26H,16-17H2,1-2H3,(H,29,35,36)
InChIKeyARVHULKJOCXEIC-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.90
Rot. Bonds6

About 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74525887) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74525887
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCc1ccccc1CN1c2nnc(-c3ccc(OCc4ccccc4)cc3)n2C2C1C(=O)NC(=O)N2C
InChIInChI=1S/C28H26N6O3/c1-18-8-6-7-11-21(18)16-33-23-25(35)29-28(36)32(2)26(23)34-24(30-31-27(33)34)20-12-14-22(15-13-20)37-17-19-9-4-3-5-10-19/h3-15,23,26H,16-17H2,1-2H3,(H,29,35,36)
InChIKeyARVHULKJOCXEIC-UHFFFAOYSA-N
XLogP3.90
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770053
5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770093
5-[(2,5-dimethylphenyl)methyl]-1-methyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770085
1,3-dimethyl-8-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770178
5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74536786
5-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770118
8-(4-ethoxyphenyl)-1-methyl-5-propan-2-yl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 75264303
8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327162
5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74533100
8-(4-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770195
1,3-dimethyl-8-(4-methylphenyl)-5-[(4-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770185
5-butyl-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770162

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74525887) is 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is Cc1ccccc1CN1c2nnc(-c3ccc(OCc4ccccc4)cc3)n2C2C1C(=O)NC(=O)N2C.
What is the InChIKey of 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is ARVHULKJOCXEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-18-8-6-7-11-21(18)16-33-23-25(35)29-28(36)32(2)26(23)34-24(30-31-27(33)34)20-12-14-22(15-13-20)37-17-19-9-4-3-5-10-19/h3-15,23,26H,16-17H2,1-2H3,(H,29,35,36).
What are the key properties of 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 494.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74525887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).